Molecule SMILES: COC12CC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.70915, 1.75432, 1.31209
Dipole moment mu (Debye): 2.8376
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 993.204
Zero-point vibrational energy (Hartree): 0.135234
Internal energy at 0 K (Hartree): -421.780863
Internal energy at 298.15 K (Hartree): -421.773013
Enthalpy at 298.15 K (Hartree): -421.772069
Free energy at 298.15 K (Hartree): -421.813315
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1708.1529165531
Atomization energy at 298.15 K (kcal/mol): -1718.3367601141
Atomization enthalpy at 298.15 K (kcal/mol): -1727.819676122
Atomization free energy at 298.15 K (kcal/mol): -1592.3768785441