Molecule SMILES: CC1CC2(CC1N2)C#N
Rotational constants A, B, C (GHz): 3.64154, 1.21019, 1.10894
Dipole moment mu (Debye): 4.2256
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1153.8093
Zero-point vibrational energy (Hartree): 0.161649
Internal energy at 0 K (Hartree): -382.064767
Internal energy at 298.15 K (Hartree): -382.056923
Enthalpy at 298.15 K (Hartree): -382.055979
Free energy at 298.15 K (Hartree): -382.096879
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1861.7633546991
Atomization energy at 298.15 K (kcal/mol): -1873.7280688021
Atomization enthalpy at 298.15 K (kcal/mol): -1884.39697682
Atomization free energy at 298.15 K (kcal/mol): -1732.2988353641