Molecule SMILES: C1CC(=CC(=O)C1)C=O
Rotational constants A, B, C (GHz): 3.23142, 1.1285, 0.86015
Dipole moment mu (Debye): 1.4461
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0975
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1283.3836
Zero-point vibrational energy (Hartree): 0.136428
Internal energy at 0 K (Hartree): -421.88286
Internal energy at 298.15 K (Hartree): -421.874807
Enthalpy at 298.15 K (Hartree): -421.873863
Free energy at 298.15 K (Hartree): -421.915882
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1772.1569520261
Atomization energy at 298.15 K (kcal/mol): -1782.2134112601
Atomization enthalpy at 298.15 K (kcal/mol): -1791.696327268
Atomization free energy at 298.15 K (kcal/mol): -1656.7385941471