Molecule SMILES: CC12OCOC1CC2=O
Rotational constants A, B, C (GHz): 2.37504, 1.71614, 1.46685
Dipole moment mu (Debye): 2.0285
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 974.753
Zero-point vibrational energy (Hartree): 0.134825
Internal energy at 0 K (Hartree): -458.969278
Internal energy at 298.15 K (Hartree): -458.96118
Enthalpy at 298.15 K (Hartree): -458.960235
Free energy at 298.15 K (Hartree): -459.002243
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1689.7091720251
Atomization energy at 298.15 K (kcal/mol): -1699.736765845
Atomization enthalpy at 298.15 K (kcal/mol): -1709.219054344
Atomization free energy at 298.15 K (kcal/mol): -1573.9990224611