Molecule SMILES: CC(O)C1CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.13419, 0.86205, 0.77728
Dipole moment mu (Debye): 2.1524
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1507.9342
Zero-point vibrational energy (Hartree): 0.18065
Internal energy at 0 K (Hartree): -424.194822
Internal energy at 298.15 K (Hartree): -424.185387
Enthalpy at 298.15 K (Hartree): -424.184443
Free energy at 298.15 K (Hartree): -424.229304
Heat capacity at 298.15 K (cal/mol K): 35.659
Atomization energy at 0 K (kcal/mol): -1967.2306748561
Atomization energy at 298.15 K (kcal/mol): -1979.974127628
Atomization enthalpy at 298.15 K (kcal/mol): -1991.829027656
Atomization free energy at 298.15 K (kcal/mol): -1825.986556573