Molecule SMILES: CC1C2C(C#N)C1C2=O
Rotational constants A, B, C (GHz): 3.08173, 1.33116, 1.05805
Dipole moment mu (Debye): 1.8668
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1112.7105
Zero-point vibrational energy (Hartree): 0.124176
Internal energy at 0 K (Hartree): -400.721043
Internal energy at 298.15 K (Hartree): -400.713088
Enthalpy at 298.15 K (Hartree): -400.712144
Free energy at 298.15 K (Hartree): -400.753478
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1658.687009592
Atomization energy at 298.15 K (kcal/mol): -1667.9164119641
Atomization enthalpy at 298.15 K (kcal/mol): -1676.806331967
Atomization free energy at 298.15 K (kcal/mol): -1549.533701569