Molecule SMILES: C1C(CO1)(CO)O
Rotational constants A, B, C (GHz): 4.56831, 2.07052, 1.87411
Dipole moment mu (Debye): 3.1841
Isotropic polarizability alpha (Bohr^3): 52.85
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 722.7479
Zero-point vibrational energy (Hartree): 0.124179
Internal energy at 0 K (Hartree): -382.756764
Internal energy at 298.15 K (Hartree): -382.749474
Enthalpy at 298.15 K (Hartree): -382.748529
Free energy at 298.15 K (Hartree): -382.788041
Heat capacity at 298.15 K (cal/mol K): 26.438
Atomization energy at 0 K (kcal/mol): -1364.050826295
Atomization energy at 298.15 K (kcal/mol): -1372.8070868811
Atomization enthalpy at 298.15 K (kcal/mol): -1381.104638388
Atomization free energy at 298.15 K (kcal/mol): -1265.5356783491