Molecule SMILES: CC1C2C3C1CC23CO
Rotational constants A, B, C (GHz): 3.6301, 1.11351, 1.03412
Dipole moment mu (Debye): 1.5188
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1258.7245
Zero-point vibrational energy (Hartree): 0.182709
Internal energy at 0 K (Hartree): -387.037515
Internal energy at 298.15 K (Hartree): -387.028916
Enthalpy at 298.15 K (Hartree): -387.027971
Free energy at 298.15 K (Hartree): -387.070656
Heat capacity at 298.15 K (cal/mol K): 33.559
Atomization energy at 0 K (kcal/mol): -2005.194969356
Atomization energy at 298.15 K (kcal/mol): -2018.4636471611
Atomization enthalpy at 298.15 K (kcal/mol): -2030.31791968
Atomization free energy at 298.15 K (kcal/mol): -1863.3653851761