Molecule SMILES: OC1CC(O)C(O)C1O
Rotational constants A, B, C (GHz): 1.97267, 1.92425, 1.38057
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1007.0849
Zero-point vibrational energy (Hartree): 0.161691
Internal energy at 0 K (Hartree): -497.312145
Internal energy at 298.15 K (Hartree): -497.30439
Enthalpy at 298.15 K (Hartree): -497.303446
Free energy at 298.15 K (Hartree): -497.344087
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1767.8428276511
Atomization energy at 298.15 K (kcal/mol): -1779.862135037
Atomization enthalpy at 298.15 K (kcal/mol): -1790.531043055
Atomization free energy at 298.15 K (kcal/mol): -1637.863750936