Molecule SMILES: O=CC1CC=C(C1)C=O
Rotational constants A, B, C (GHz): 3.90661, 0.88985, 0.74867
Dipole moment mu (Debye): 3.4705
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1440.1274
Zero-point vibrational energy (Hartree): 0.134948
Internal energy at 0 K (Hartree): -421.863592
Internal energy at 298.15 K (Hartree): -421.855052
Enthalpy at 298.15 K (Hartree): -421.854108
Free energy at 298.15 K (Hartree): -421.89788
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1760.0661086141
Atomization energy at 298.15 K (kcal/mol): -1769.816970965
Atomization enthalpy at 298.15 K (kcal/mol): -1779.299886973
Atomization free energy at 298.15 K (kcal/mol): -1645.4421771291