Molecule SMILES: CC1CC1C(C=O)C#N
Rotational constants A, B, C (GHz): 2.07922, 1.34329, 0.89944
Dipole moment mu (Debye): 3.358
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1293.5557
Zero-point vibrational energy (Hartree): 0.145529
Internal energy at 0 K (Hartree): -401.956096
Internal energy at 298.15 K (Hartree): -401.94644
Enthalpy at 298.15 K (Hartree): -401.945496
Free energy at 298.15 K (Hartree): -401.991634
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1805.8422626551
Atomization energy at 298.15 K (kcal/mol): -1815.7813777061
Atomization enthalpy at 298.15 K (kcal/mol): -1825.857289719
Atomization free energy at 298.15 K (kcal/mol): -1685.265153287