Molecule SMILES: OC1C2CC1O2
Rotational constants A, B, C (GHz): 7.4502, 3.53716, 3.25337
Dipole moment mu (Debye): 1.8437
Isotropic polarizability alpha (Bohr^3): 46.16
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 452.7784
Zero-point vibrational energy (Hartree): 0.096525
Internal energy at 0 K (Hartree): -306.286325
Internal energy at 298.15 K (Hartree): -306.281284
Enthalpy at 298.15 K (Hartree): -306.28034
Free energy at 298.15 K (Hartree): -306.314443
Heat capacity at 298.15 K (cal/mol K): 19.211
Atomization energy at 0 K (kcal/mol): -1109.712643469
Atomization energy at 298.15 K (kcal/mol): -1117.214513564
Atomization enthalpy at 298.15 K (kcal/mol): -1123.734332074
Atomization free energy at 298.15 K (kcal/mol): -1031.969298441