Molecule SMILES: OCC1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.68297, 1.71448, 1.50156
Dipole moment mu (Debye): 3.3202
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 911.6926
Zero-point vibrational energy (Hartree): 0.128083
Internal energy at 0 K (Hartree): -457.969352
Internal energy at 298.15 K (Hartree): -457.960564
Enthalpy at 298.15 K (Hartree): -457.95962
Free energy at 298.15 K (Hartree): -458.002614
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1456.9278058761
Atomization energy at 298.15 K (kcal/mol): -1465.632610724
Atomization enthalpy at 298.15 K (kcal/mol): -1474.523158236
Atomization free energy at 298.15 K (kcal/mol): -1350.275121218