Molecule SMILES: CC1CC=CC1CC=O
Rotational constants A, B, C (GHz): 2.67353, 1.10206, 0.86662
Dipole moment mu (Debye): 2.9331
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1380.6882
Zero-point vibrational energy (Hartree): 0.181805
Internal energy at 0 K (Hartree): -387.114831
Internal energy at 298.15 K (Hartree): -387.105573
Enthalpy at 298.15 K (Hartree): -387.104628
Free energy at 298.15 K (Hartree): -387.149707
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -2053.7114552
Atomization energy at 298.15 K (kcal/mol): -2066.5666045741
Atomization enthalpy at 298.15 K (kcal/mol): -2078.420877093
Atomization free energy at 298.15 K (kcal/mol): -1912.9705991351