Molecule SMILES: OC1C2(O)C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.52285, 1.6796, 1.37339
Dipole moment mu (Debye): 1.5125
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 980.4759
Zero-point vibrational energy (Hartree): 0.134624
Internal energy at 0 K (Hartree): -458.901698
Internal energy at 298.15 K (Hartree): -458.893582
Enthalpy at 298.15 K (Hartree): -458.892638
Free energy at 298.15 K (Hartree): -458.933558
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1647.3021138051
Atomization energy at 298.15 K (kcal/mol): -1657.318412463
Atomization enthalpy at 298.15 K (kcal/mol): -1666.801328471
Atomization free energy at 298.15 K (kcal/mol): -1530.898566796