Molecule SMILES: OCC1C(CO)C1CO
Rotational constants A, B, C (GHz): 1.48442, 1.48379, 0.90942
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1364.8952
Zero-point vibrational energy (Hartree): 0.181188
Internal energy at 0 K (Hartree): -461.320884
Internal energy at 298.15 K (Hartree): -461.310179
Enthalpy at 298.15 K (Hartree): -461.309235
Free energy at 298.15 K (Hartree): -461.357443
Heat capacity at 298.15 K (cal/mol K): 37.997
Atomization energy at 0 K (kcal/mol): -1909.6598616511
Atomization energy at 298.15 K (kcal/mol): -1921.6057504841
Atomization enthalpy at 298.15 K (kcal/mol): -1933.4606505121
Atomization free energy at 298.15 K (kcal/mol): -1769.4630558891