Molecule SMILES: CC12OC1CC=CC2=O
Rotational constants A, B, C (GHz): 2.423, 1.92134, 1.21736
Dipole moment mu (Debye): 3.6519
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1022.3395
Zero-point vibrational energy (Hartree): 0.135891
Internal energy at 0 K (Hartree): -421.851101
Internal energy at 298.15 K (Hartree): -421.843239
Enthalpy at 298.15 K (Hartree): -421.842295
Free energy at 298.15 K (Hartree): -421.883296
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1752.2278936951
Atomization energy at 298.15 K (kcal/mol): -1762.4042071481
Atomization enthalpy at 298.15 K (kcal/mol): -1771.887123156
Atomization free energy at 298.15 K (kcal/mol): -1636.2905858731