Molecule SMILES: OC1C(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.46742, 2.46729, 1.6614
Dipole moment mu (Debye): 0.9866
Isotropic polarizability alpha (Bohr^3): 55.27
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 811.2825
Zero-point vibrational energy (Hartree): 0.131624
Internal energy at 0 K (Hartree): -457.994151
Internal energy at 298.15 K (Hartree): -457.987127
Enthalpy at 298.15 K (Hartree): -457.986182
Free energy at 298.15 K (Hartree): -458.025407
Heat capacity at 298.15 K (cal/mol K): 27.943
Atomization energy at 0 K (kcal/mol): -1472.4894015671
Atomization energy at 298.15 K (kcal/mol): -1482.301132291
Atomization enthalpy at 298.15 K (kcal/mol): -1491.191052294
Atomization free energy at 298.15 K (kcal/mol): -1364.577933855