Molecule SMILES: CC1(C)CCC1(C)C=O
Rotational constants A, B, C (GHz): 2.07034, 1.45258, 1.31711
Dipole moment mu (Debye): 2.6158
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1170.7062
Zero-point vibrational energy (Hartree): 0.203036
Internal energy at 0 K (Hartree): -388.302895
Internal energy at 298.15 K (Hartree): -388.292729
Enthalpy at 298.15 K (Hartree): -388.291785
Free energy at 298.15 K (Hartree): -388.337277
Heat capacity at 298.15 K (cal/mol K): 38.8
Atomization energy at 0 K (kcal/mol): -2171.380687862
Atomization energy at 298.15 K (kcal/mol): -2185.4431645521
Atomization enthalpy at 298.15 K (kcal/mol): -2198.48405659
Atomization free energy at 298.15 K (kcal/mol): -2016.958880579