Molecule SMILES: OC12CC1C=CC21CO1
Rotational constants A, B, C (GHz): 2.58257, 1.92033, 1.35979
Dipole moment mu (Debye): 1.6604
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 957.7509
Zero-point vibrational energy (Hartree): 0.135968
Internal energy at 0 K (Hartree): -421.795974
Internal energy at 298.15 K (Hartree): -421.788581
Enthalpy at 298.15 K (Hartree): -421.787637
Free energy at 298.15 K (Hartree): -421.82733
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1717.6352050521
Atomization energy at 298.15 K (kcal/mol): -1728.1058202261
Atomization enthalpy at 298.15 K (kcal/mol): -1737.588736234
Atomization free energy at 298.15 K (kcal/mol): -1601.171417179