Molecule SMILES: CC1CC2(CO2)C1C
Rotational constants A, B, C (GHz): 3.64573, 1.60421, 1.31119
Dipole moment mu (Debye): 1.82
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1012.0067
Zero-point vibrational energy (Hartree): 0.175959
Internal energy at 0 K (Hartree): -348.980654
Internal energy at 298.15 K (Hartree): -348.972223
Enthalpy at 298.15 K (Hartree): -348.971279
Free energy at 298.15 K (Hartree): -349.013245
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1873.3622310551
Atomization energy at 298.15 K (kcal/mol): -1885.8471501191
Atomization enthalpy at 298.15 K (kcal/mol): -1897.109681651
Atomization free energy at 298.15 K (kcal/mol): -1740.31463533