Molecule SMILES: C1CC(=O)C(=C1)C2CC2
Rotational constants A, B, C (GHz): 3.24541, 1.28671, 1.00548
Dipole moment mu (Debye): 2.9489
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1214.985
Zero-point vibrational energy (Hartree): 0.160332
Internal energy at 0 K (Hartree): -385.923597
Internal energy at 298.15 K (Hartree): -385.915415
Enthalpy at 298.15 K (Hartree): -385.914471
Free energy at 298.15 K (Hartree): -385.956828
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1934.053019008
Atomization energy at 298.15 K (kcal/mol): -1945.8062625781
Atomization enthalpy at 298.15 K (kcal/mol): -1956.475170596
Atomization free energy at 298.15 K (kcal/mol): -1805.65087241