Molecule SMILES: COC(=O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.66803, 1.30251, 1.0147
Dipole moment mu (Debye): 2.5309
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1193.6052
Zero-point vibrational energy (Hartree): 0.133009
Internal energy at 0 K (Hartree): -496.108481
Internal energy at 298.15 K (Hartree): -496.098936
Enthalpy at 298.15 K (Hartree): -496.097992
Free energy at 298.15 K (Hartree): -496.142944
Heat capacity at 298.15 K (cal/mol K): 34.509
Atomization energy at 0 K (kcal/mol): -1640.3844545891
Atomization energy at 298.15 K (kcal/mol): -1649.5034153771
Atomization enthalpy at 298.15 K (kcal/mol): -1658.986331385
Atomization free energy at 298.15 K (kcal/mol): -1525.358289835