Molecule SMILES: CC1C=CCC1C(C)=O
Rotational constants A, B, C (GHz): 2.6466, 1.30888, 1.10043
Dipole moment mu (Debye): 2.4553
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1209.4786
Zero-point vibrational energy (Hartree): 0.181718
Internal energy at 0 K (Hartree): -387.128584
Internal energy at 298.15 K (Hartree): -387.119182
Enthalpy at 298.15 K (Hartree): -387.118237
Free energy at 298.15 K (Hartree): -387.163073
Heat capacity at 298.15 K (cal/mol K): 34.971
Atomization energy at 0 K (kcal/mol): -2062.3415864771
Atomization energy at 298.15 K (kcal/mol): -2075.1063745551
Atomization enthalpy at 298.15 K (kcal/mol): -2086.960647074
Atomization free energy at 298.15 K (kcal/mol): -1921.3578844291