Molecule SMILES: C1CC(OC1)(CO)CO
Rotational constants A, B, C (GHz): 2.12691, 1.40729, 1.11012
Dipole moment mu (Debye): 1.9025
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1203.4396
Zero-point vibrational energy (Hartree): 0.182557
Internal energy at 0 K (Hartree): -461.362921
Internal energy at 298.15 K (Hartree): -461.35335
Enthalpy at 298.15 K (Hartree): -461.352406
Free energy at 298.15 K (Hartree): -461.397786
Heat capacity at 298.15 K (cal/mol K): 35.493
Atomization energy at 0 K (kcal/mol): -1936.038457484
Atomization energy at 298.15 K (kcal/mol): -1948.695941523
Atomization enthalpy at 298.15 K (kcal/mol): -1960.550841551
Atomization free energy at 298.15 K (kcal/mol): -1794.778651476