Molecule SMILES: C1C2(CO1)CO2
Rotational constants A, B, C (GHz): 8.47292, 3.05155, 2.7368
Dipole moment mu (Debye): 1.7363
Isotropic polarizability alpha (Bohr^3): 46.16
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 497.7555
Zero-point vibrational energy (Hartree): 0.096163
Internal energy at 0 K (Hartree): -306.313924
Internal energy at 298.15 K (Hartree): -306.308576
Enthalpy at 298.15 K (Hartree): -306.307632
Free energy at 298.15 K (Hartree): -306.342736
Heat capacity at 298.15 K (cal/mol K): 19.054
Atomization energy at 0 K (kcal/mol): -1127.03126436
Atomization energy at 298.15 K (kcal/mol): -1134.340489192
Atomization enthalpy at 298.15 K (kcal/mol): -1140.860307702
Atomization free energy at 298.15 K (kcal/mol): -1049.723410578