Molecule SMILES: OCC1(O)CC1(O)C=O
Rotational constants A, B, C (GHz): 3.28383, 1.07627, 0.95609
Dipole moment mu (Debye): 2.9931
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1237.3797
Zero-point vibrational energy (Hartree): 0.132315
Internal energy at 0 K (Hartree): -496.082444
Internal energy at 298.15 K (Hartree): -496.072836
Enthalpy at 298.15 K (Hartree): -496.071892
Free energy at 298.15 K (Hartree): -496.116711
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -1624.0460027561
Atomization energy at 298.15 K (kcal/mol): -1633.125430477
Atomization enthalpy at 298.15 K (kcal/mol): -1642.608346485
Atomization free energy at 298.15 K (kcal/mol): -1508.8968462381