Molecule SMILES: COCc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.2059, 1.02788, 0.786
Dipole moment mu (Debye): 1.855
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1427.5259
Zero-point vibrational energy (Hartree): 0.14698
Internal energy at 0 K (Hartree): -439.098211
Internal energy at 298.15 K (Hartree): -439.08868
Enthalpy at 298.15 K (Hartree): -439.087736
Free energy at 298.15 K (Hartree): -439.133908
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1758.344851427
Atomization energy at 298.15 K (kcal/mol): -1768.361777594
Atomization enthalpy at 298.15 K (kcal/mol): -1778.437689607
Atomization free energy at 298.15 K (kcal/mol): -1637.6114923181