Molecule SMILES: C1CC1OC(CO)CO
Rotational constants A, B, C (GHz): 2.55038, 1.13685, 0.98594
Dipole moment mu (Debye): 2.2305
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1310.0483
Zero-point vibrational energy (Hartree): 0.181661
Internal energy at 0 K (Hartree): -461.327452
Internal energy at 298.15 K (Hartree): -461.317855
Enthalpy at 298.15 K (Hartree): -461.316911
Free energy at 298.15 K (Hartree): -461.362126
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -1913.7813407631
Atomization energy at 298.15 K (kcal/mol): -1926.422509568
Atomization enthalpy at 298.15 K (kcal/mol): -1938.277409596
Atomization free energy at 298.15 K (kcal/mol): -1772.401680536