Molecule SMILES: CC(=O)C1CC=CC1=O
Rotational constants A, B, C (GHz): 2.53732, 1.53729, 1.086
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1116.249
Zero-point vibrational energy (Hartree): 0.135123
Internal energy at 0 K (Hartree): -421.888915
Internal energy at 298.15 K (Hartree): -421.880489
Enthalpy at 298.15 K (Hartree): -421.879545
Free energy at 298.15 K (Hartree): -421.922556
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1775.9565190211
Atomization energy at 298.15 K (kcal/mol): -1785.778917398
Atomization enthalpy at 298.15 K (kcal/mol): -1795.261833406
Atomization free energy at 298.15 K (kcal/mol): -1660.9265892131