Molecule SMILES: C1CC2=C(C1)C(=O)CC2
Rotational constants A, B, C (GHz): 2.84533, 1.50565, 1.01834
Dipole moment mu (Debye): 3.816
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1167.9953
Zero-point vibrational energy (Hartree): 0.161661
Internal energy at 0 K (Hartree): -385.952083
Internal energy at 298.15 K (Hartree): -385.944283
Enthalpy at 298.15 K (Hartree): -385.943339
Free energy at 298.15 K (Hartree): -385.984755
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1951.9282403821
Atomization energy at 298.15 K (kcal/mol): -1963.9211923901
Atomization enthalpy at 298.15 K (kcal/mol): -1974.590100408
Atomization free energy at 298.15 K (kcal/mol): -1823.175316253