Molecule SMILES: CC1CCC2CC1CO2
Rotational constants A, B, C (GHz): 2.51682, 1.62963, 1.3693
Dipole moment mu (Debye): 1.5614
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1081.4864
Zero-point vibrational energy (Hartree): 0.20969
Internal energy at 0 K (Hartree): -388.322107
Internal energy at 298.15 K (Hartree): -388.314317
Enthalpy at 298.15 K (Hartree): -388.313373
Free energy at 298.15 K (Hartree): -388.353818
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -2183.4363907701
Atomization energy at 298.15 K (kcal/mol): -2198.9898288441
Atomization enthalpy at 298.15 K (kcal/mol): -2212.030720882
Atomization free energy at 298.15 K (kcal/mol): -2027.3385069481