Molecule SMILES: CC1(O)CC=CC1C=O
Rotational constants A, B, C (GHz): 2.23087, 1.51448, 1.15214
Dipole moment mu (Debye): 3.6203
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1130.5043
Zero-point vibrational energy (Hartree): 0.15716
Internal energy at 0 K (Hartree): -423.044795
Internal energy at 298.15 K (Hartree): -423.035673
Enthalpy at 298.15 K (Hartree): -423.034729
Free energy at 298.15 K (Hartree): -423.078846
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1873.4300020271
Atomization energy at 298.15 K (kcal/mol): -1884.592759628
Atomization enthalpy at 298.15 K (kcal/mol): -1895.261667646
Atomization free energy at 298.15 K (kcal/mol): -1745.2863891371