Molecule SMILES: CC12OC1C1C2CC1=O
Rotational constants A, B, C (GHz): 3.91721, 1.33359, 1.2205
Dipole moment mu (Debye): 4.0664
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1050.1295
Zero-point vibrational energy (Hartree): 0.134318
Internal energy at 0 K (Hartree): -421.789201
Internal energy at 298.15 K (Hartree): -421.781485
Enthalpy at 298.15 K (Hartree): -421.780541
Free energy at 298.15 K (Hartree): -421.821325
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1713.3850865951
Atomization energy at 298.15 K (kcal/mol): -1723.653016362
Atomization enthalpy at 298.15 K (kcal/mol): -1733.13593237
Atomization free energy at 298.15 K (kcal/mol): -1597.4032256341