Molecule SMILES: CC1C(O)CC(C)=C1C
Rotational constants A, B, C (GHz): 2.06322, 1.54535, 1.0167
Dipole moment mu (Debye): 1.7495
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1281.2422
Zero-point vibrational energy (Hartree): 0.204432
Internal energy at 0 K (Hartree): -388.321412
Internal energy at 298.15 K (Hartree): -388.311237
Enthalpy at 298.15 K (Hartree): -388.310293
Free energy at 298.15 K (Hartree): -388.355867
Heat capacity at 298.15 K (cal/mol K): 38.591
Atomization energy at 0 K (kcal/mol): -2183.0002720151
Atomization energy at 298.15 K (kcal/mol): -2197.057101124
Atomization enthalpy at 298.15 K (kcal/mol): -2210.097993162
Atomization free energy at 298.15 K (kcal/mol): -2028.624272889