Molecule SMILES: OCC1(O)CC1(O)CO
Rotational constants A, B, C (GHz): 3.37661, 1.00856, 0.8969
Dipole moment mu (Debye): 0.95
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1325.1486
Zero-point vibrational energy (Hartree): 0.155855
Internal energy at 0 K (Hartree): -497.263155
Internal energy at 298.15 K (Hartree): -497.252788
Enthalpy at 298.15 K (Hartree): -497.251844
Free energy at 298.15 K (Hartree): -497.298085
Heat capacity at 298.15 K (cal/mol K): 38.238
Atomization energy at 0 K (kcal/mol): -1737.1011617411
Atomization energy at 298.15 K (kcal/mol): -1747.481415619
Atomization enthalpy at 298.15 K (kcal/mol): -1758.150323637
Atomization free energy at 298.15 K (kcal/mol): -1608.9970819181