Molecule SMILES: COC1CC(CO)C1=O
Rotational constants A, B, C (GHz): 3.47535, 0.99387, 0.8331
Dipole moment mu (Debye): 2.7629
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1397.4218
Zero-point vibrational energy (Hartree): 0.157421
Internal energy at 0 K (Hartree): -460.150361
Internal energy at 298.15 K (Hartree): -460.140783
Enthalpy at 298.15 K (Hartree): -460.139839
Free energy at 298.15 K (Hartree): -460.185405
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1802.9977643581
Atomization energy at 298.15 K (kcal/mol): -1813.873750346
Atomization enthalpy at 298.15 K (kcal/mol): -1824.542658364
Atomization free energy at 298.15 K (kcal/mol): -1675.221244233