Molecule SMILES: OCC1(C=O)C(O)C1O
Rotational constants A, B, C (GHz): 1.83246, 1.57561, 1.1586
Dipole moment mu (Debye): 3.6115
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1122.1152
Zero-point vibrational energy (Hartree): 0.133421
Internal energy at 0 K (Hartree): -496.07491
Internal energy at 298.15 K (Hartree): -496.065467
Enthalpy at 298.15 K (Hartree): -496.064522
Free energy at 298.15 K (Hartree): -496.109086
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -1619.3183499501
Atomization energy at 298.15 K (kcal/mol): -1628.501316656
Atomization enthalpy at 298.15 K (kcal/mol): -1637.983605155
Atomization free energy at 298.15 K (kcal/mol): -1504.112090113