Molecule SMILES: C1CC1C2=CCC(=O)C2
Rotational constants A, B, C (GHz): 3.90508, 0.98858, 0.85005
Dipole moment mu (Debye): 2.97
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1371.641
Zero-point vibrational energy (Hartree): 0.159246
Internal energy at 0 K (Hartree): -385.914438
Internal energy at 298.15 K (Hartree): -385.906122
Enthalpy at 298.15 K (Hartree): -385.905177
Free energy at 298.15 K (Hartree): -385.948175
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1928.3056640771
Atomization energy at 298.15 K (kcal/mol): -1939.974821441
Atomization enthalpy at 298.15 K (kcal/mol): -1950.64310195
Atomization free energy at 298.15 K (kcal/mol): -1800.2210370331