Molecule SMILES: CC1(C=CCC1=O)C
Rotational constants A, B, C (GHz): 2.62412, 2.24381, 1.65177
Dipole moment mu (Debye): 2.4299
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 876.4719
Zero-point vibrational energy (Hartree): 0.152615
Internal energy at 0 K (Hartree): -347.845027
Internal energy at 298.15 K (Hartree): -347.836843
Enthalpy at 298.15 K (Hartree): -347.835899
Free energy at 298.15 K (Hartree): -347.877449
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1788.5976878261
Atomization energy at 298.15 K (kcal/mol): -1799.4604961251
Atomization enthalpy at 298.15 K (kcal/mol): -1809.537035647
Atomization free energy at 298.15 K (kcal/mol): -1668.8150048521