Molecule SMILES: OCC1(CO)C(O)C1O
Rotational constants A, B, C (GHz): 2.21206, 1.30594, 1.14605
Dipole moment mu (Debye): 3.1254
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1167.4677
Zero-point vibrational energy (Hartree): 0.157949
Internal energy at 0 K (Hartree): -497.258655
Internal energy at 298.15 K (Hartree): -497.248952
Enthalpy at 298.15 K (Hartree): -497.248008
Free energy at 298.15 K (Hartree): -497.292851
Heat capacity at 298.15 K (cal/mol K): 36.39
Atomization energy at 0 K (kcal/mol): -1734.2773712411
Atomization energy at 298.15 K (kcal/mol): -1745.074291095
Atomization enthalpy at 298.15 K (kcal/mol): -1755.743199113
Atomization free energy at 298.15 K (kcal/mol): -1605.712699812