Molecule SMILES: CC12OC1C(CO)C2O
Rotational constants A, B, C (GHz): 3.23384, 1.25682, 1.05691
Dipole moment mu (Debye): 2.2225
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1179.3501
Zero-point vibrational energy (Hartree): 0.157714
Internal energy at 0 K (Hartree): -460.119476
Internal energy at 298.15 K (Hartree): -460.110429
Enthalpy at 298.15 K (Hartree): -460.109485
Free energy at 298.15 K (Hartree): -460.152847
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1783.6171488931
Atomization energy at 298.15 K (kcal/mol): -1794.8263421601
Atomization enthalpy at 298.15 K (kcal/mol): -1805.4952501781
Atomization free energy at 298.15 K (kcal/mol): -1654.790806211