Molecule SMILES: OC1CC(O)C(O)C1
Rotational constants A, B, C (GHz): 2.99746, 1.83264, 1.59961
Dipole moment mu (Debye): 2.7062
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 881.5273
Zero-point vibrational energy (Hartree): 0.154758
Internal energy at 0 K (Hartree): -422.082871
Internal energy at 298.15 K (Hartree): -422.075049
Enthalpy at 298.15 K (Hartree): -422.074104
Free energy at 298.15 K (Hartree): -422.114719
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1664.4952328961
Atomization energy at 298.15 K (kcal/mol): -1675.583944435
Atomization enthalpy at 298.15 K (kcal/mol): -1685.659856448
Atomization free energy at 298.15 K (kcal/mol): -1543.840312412