Molecule SMILES: C1CC2=C(C1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.09761, 1.16126, 0.93278
Dipole moment mu (Debye): 2.8721
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1245.9151
Zero-point vibrational energy (Hartree): 0.160875
Internal energy at 0 K (Hartree): -385.945071
Internal energy at 298.15 K (Hartree): -385.937248
Enthalpy at 298.15 K (Hartree): -385.936303
Free energy at 298.15 K (Hartree): -385.977851
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1947.528147274
Atomization energy at 298.15 K (kcal/mol): -1959.5066665751
Atomization enthalpy at 298.15 K (kcal/mol): -1970.174947084
Atomization free energy at 298.15 K (kcal/mol): -1818.8429941171