Molecule SMILES: CC1CCC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 2.64558, 1.31009, 0.92422
Dipole moment mu (Debye): 3.2799
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1310.8165
Zero-point vibrational energy (Hartree): 0.182577
Internal energy at 0 K (Hartree): -387.147199
Internal energy at 298.15 K (Hartree): -387.138033
Enthalpy at 298.15 K (Hartree): -387.137089
Free energy at 298.15 K (Hartree): -387.180957
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -2074.0226665121
Atomization energy at 298.15 K (kcal/mol): -2086.9355467141
Atomization enthalpy at 298.15 K (kcal/mol): -2098.790446742
Atomization free energy at 298.15 K (kcal/mol): -1932.580255385