Molecule SMILES: OCC1C(CO)C1C=O
Rotational constants A, B, C (GHz): 1.87446, 1.34025, 1.03816
Dipole moment mu (Debye): 4.8182
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1247.7942
Zero-point vibrational energy (Hartree): 0.157318
Internal energy at 0 K (Hartree): -460.140235
Internal energy at 298.15 K (Hartree): -460.130167
Enthalpy at 298.15 K (Hartree): -460.129223
Free energy at 298.15 K (Hartree): -460.175981
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -1796.6436082241
Atomization energy at 298.15 K (kcal/mol): -1807.212114802
Atomization enthalpy at 298.15 K (kcal/mol): -1817.88102282
Atomization free energy at 298.15 K (kcal/mol): -1669.3075994171