Molecule SMILES: CC1C2CCCC2C1=O
Rotational constants A, B, C (GHz): 2.24464, 1.72294, 1.27817
Dipole moment mu (Debye): 2.7113
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1089.4668
Zero-point vibrational energy (Hartree): 0.183845
Internal energy at 0 K (Hartree): -387.123523
Internal energy at 298.15 K (Hartree): -387.115168
Enthalpy at 298.15 K (Hartree): -387.114223
Free energy at 298.15 K (Hartree): -387.156488
Heat capacity at 298.15 K (cal/mol K): 32.462
Atomization energy at 0 K (kcal/mol): -2059.165763428
Atomization energy at 298.15 K (kcal/mol): -2072.5875534291
Atomization enthalpy at 298.15 K (kcal/mol): -2084.441825948
Atomization free energy at 298.15 K (kcal/mol): -1917.2257376641