Molecule SMILES: CC1CC=CCC1C=O
Rotational constants A, B, C (GHz): 2.17179, 1.52068, 1.14548
Dipole moment mu (Debye): 2.6129
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1170.9478
Zero-point vibrational energy (Hartree): 0.182565
Internal energy at 0 K (Hartree): -387.121686
Internal energy at 298.15 K (Hartree): -387.112681
Enthalpy at 298.15 K (Hartree): -387.111737
Free energy at 298.15 K (Hartree): -387.155606
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -2058.0130293951
Atomization energy at 298.15 K (kcal/mol): -2071.0269385461
Atomization enthalpy at 298.15 K (kcal/mol): -2082.881838574
Atomization free energy at 298.15 K (kcal/mol): -1916.6722747261