Molecule SMILES: O=CC1CC2(CO2)CO1
Rotational constants A, B, C (GHz): 2.95169, 1.33126, 1.24475
Dipole moment mu (Debye): 3.8117
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1067.4905
Zero-point vibrational energy (Hartree): 0.134764
Internal energy at 0 K (Hartree): -458.945249
Internal energy at 298.15 K (Hartree): -458.937141
Enthalpy at 298.15 K (Hartree): -458.936196
Free energy at 298.15 K (Hartree): -458.97878
Heat capacity at 298.15 K (cal/mol K): 29.741
Atomization energy at 0 K (kcal/mol): -1674.6307582641
Atomization energy at 298.15 K (kcal/mol): -1684.652076994
Atomization enthalpy at 298.15 K (kcal/mol): -1694.134365493
Atomization free energy at 298.15 K (kcal/mol): -1559.275778794