Molecule SMILES: COC1CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.07512, 1.34928, 1.04851
Dipole moment mu (Debye): 4.2321
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1229.5461
Zero-point vibrational energy (Hartree): 0.157202
Internal energy at 0 K (Hartree): -460.139306
Internal energy at 298.15 K (Hartree): -460.129844
Enthalpy at 298.15 K (Hartree): -460.1289
Free energy at 298.15 K (Hartree): -460.174534
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1796.0606523631
Atomization energy at 298.15 K (kcal/mol): -1807.009429395
Atomization enthalpy at 298.15 K (kcal/mol): -1817.678337413
Atomization free energy at 298.15 K (kcal/mol): -1668.3995938941