Molecule SMILES: OCC1(O)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.83743, 1.23695, 1.04495
Dipole moment mu (Debye): 1.4193
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1164.624
Zero-point vibrational energy (Hartree): 0.133507
Internal energy at 0 K (Hartree): -496.088825
Internal energy at 298.15 K (Hartree): -496.079411
Enthalpy at 298.15 K (Hartree): -496.078467
Free energy at 298.15 K (Hartree): -496.123193
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -1628.0501376851
Atomization energy at 298.15 K (kcal/mol): -1637.251302152
Atomization enthalpy at 298.15 K (kcal/mol): -1646.73421816
Atomization free energy at 298.15 K (kcal/mol): -1512.9643595761