Molecule SMILES: CC1C=CC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.19845, 1.72065, 1.04312
Dipole moment mu (Debye): 3.4885
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1119.0321
Zero-point vibrational energy (Hartree): 0.135004
Internal energy at 0 K (Hartree): -421.871136
Internal energy at 298.15 K (Hartree): -421.862722
Enthalpy at 298.15 K (Hartree): -421.861778
Free energy at 298.15 K (Hartree): -421.904643
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1764.80003651
Atomization energy at 298.15 K (kcal/mol): -1774.6299649951
Atomization enthalpy at 298.15 K (kcal/mol): -1784.1128810031
Atomization free energy at 298.15 K (kcal/mol): -1649.6860204961