Molecule SMILES: O=CC1CC2C1CC2=O
Rotational constants A, B, C (GHz): 3.052, 1.28076, 1.10694
Dipole moment mu (Debye): 3.5661
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1114.0015
Zero-point vibrational energy (Hartree): 0.13471
Internal energy at 0 K (Hartree): -421.823872
Internal energy at 298.15 K (Hartree): -421.815836
Enthalpy at 298.15 K (Hartree): -421.814891
Free energy at 298.15 K (Hartree): -421.85739
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1735.1414511341
Atomization energy at 298.15 K (kcal/mol): -1745.208578021
Atomization enthalpy at 298.15 K (kcal/mol): -1754.69086652
Atomization free energy at 298.15 K (kcal/mol): -1620.0343377191