Molecule SMILES: CCC1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.64922, 1.34742, 1.05744
Dipole moment mu (Debye): 2.7412
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1228.5046
Zero-point vibrational energy (Hartree): 0.182458
Internal energy at 0 K (Hartree): -387.089685
Internal energy at 298.15 K (Hartree): -387.08081
Enthalpy at 298.15 K (Hartree): -387.079866
Free energy at 298.15 K (Hartree): -387.123823
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -2037.932113886
Atomization energy at 298.15 K (kcal/mol): -2051.0275992071
Atomization enthalpy at 298.15 K (kcal/mol): -2062.882499235
Atomization free energy at 298.15 K (kcal/mol): -1896.7281561791