| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCN1N=C)C1CC1C#C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.90518 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.237859 |
| InChI | InChI=1/C10H20N2/c1-4-8-7-9(8)10(2)5-6-12(10)11-3/h8-9,11H,4-7H2,1-3H3/t8-,9+,10+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.30775 |
| Input SMILES | CC1(CCN1N=C)C1CC1C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-8-7-9(8)10(2)5-6-12(10)11-3/h8-9,11H,4-7H2,1-3H3/t8-,9+,10+/m1/s1 |
| Total Energy | -495.296549 |
| Entropy | 1.649136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.295605 |
| Standard InChI Key | InChIKey=HYLQATBBDZOSSM-UTLUCORTSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@@H]1[C@]2(C)CCN2NC |
| SMILES | CC[C@@H]1C[C@@H]1[C@]1(C)CCN1NC |
| Gibbs energy | -495.344774 |
| Thermal correction to Energy | 0.249061 |
| Thermal correction to Enthalpy | 0.250005 |
| Thermal correction to Gibbs energy | 0.200835 |
