Molecule SMILES: OCC1C(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.17573, 1.51874, 1.13214
Dipole moment mu (Debye): 4.2808
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1123.8121
Zero-point vibrational energy (Hartree): 0.159442
Internal energy at 0 K (Hartree): -497.272271
Internal energy at 298.15 K (Hartree): -497.263379
Enthalpy at 298.15 K (Hartree): -497.262435
Free energy at 298.15 K (Hartree): -497.305694
Heat capacity at 298.15 K (cal/mol K): 34.419
Atomization energy at 0 K (kcal/mol): -1742.8215337851
Atomization energy at 298.15 K (kcal/mol): -1754.127363438
Atomization enthalpy at 298.15 K (kcal/mol): -1764.796271456
Atomization free energy at 298.15 K (kcal/mol): -1613.7717978991