Molecule SMILES: O=CC1CC=CCC1=O
Rotational constants A, B, C (GHz): 2.64234, 1.45063, 0.99217
Dipole moment mu (Debye): 3.6627
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1157.1909
Zero-point vibrational energy (Hartree): 0.135249
Internal energy at 0 K (Hartree): -421.867528
Internal energy at 298.15 K (Hartree): -421.859222
Enthalpy at 298.15 K (Hartree): -421.858278
Free energy at 298.15 K (Hartree): -421.901243
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1762.5359840381
Atomization energy at 298.15 K (kcal/mol): -1772.4336834951
Atomization enthalpy at 298.15 K (kcal/mol): -1781.916599503
Atomization free energy at 298.15 K (kcal/mol): -1647.5524898961