Molecule SMILES: O=CC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.03812, 2.05818, 1.38624
Dipole moment mu (Debye): 3.1151
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 863.5156
Zero-point vibrational energy (Hartree): 0.107015
Internal energy at 0 K (Hartree): -382.586161
Internal energy at 298.15 K (Hartree): -382.579153
Enthalpy at 298.15 K (Hartree): -382.578209
Free energy at 298.15 K (Hartree): -382.618018
Heat capacity at 298.15 K (cal/mol K): 25.253
Atomization energy at 0 K (kcal/mol): -1490.1663300971
Atomization energy at 298.15 K (kcal/mol): -1498.212250495
Atomization enthalpy at 298.15 K (kcal/mol): -1505.916805997
Atomization free energy at 298.15 K (kcal/mol): -1396.5150044101