Molecule SMILES: OCC1(O)CC(O)C1O
Rotational constants A, B, C (GHz): 2.8329, 1.13196, 1.04324
Dipole moment mu (Debye): 2.4821
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1219.3024
Zero-point vibrational energy (Hartree): 0.156926
Internal energy at 0 K (Hartree): -497.271149
Internal energy at 298.15 K (Hartree): -497.261242
Enthalpy at 298.15 K (Hartree): -497.260297
Free energy at 298.15 K (Hartree): -497.30584
Heat capacity at 298.15 K (cal/mol K): 36.817
Atomization energy at 0 K (kcal/mol): -1742.1174686871
Atomization energy at 298.15 K (kcal/mol): -1752.786376705
Atomization enthalpy at 298.15 K (kcal/mol): -1763.454657214
Atomization free energy at 298.15 K (kcal/mol): -1613.8634142131