Molecule SMILES: CC1CC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.74293, 1.45194, 1.0984
Dipole moment mu (Debye): 2.7509
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1172.5302
Zero-point vibrational energy (Hartree): 0.18365
Internal energy at 0 K (Hartree): -387.119095
Internal energy at 298.15 K (Hartree): -387.110673
Enthalpy at 298.15 K (Hartree): -387.109729
Free energy at 298.15 K (Hartree): -387.152375
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -2056.3871535761
Atomization energy at 298.15 K (kcal/mol): -2069.7669004741
Atomization enthalpy at 298.15 K (kcal/mol): -2081.621800502
Atomization free energy at 298.15 K (kcal/mol): -1914.6447931471