Molecule SMILES: CC1CC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.84361, 1.24068, 0.91054
Dipole moment mu (Debye): 6.5001
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1248.5352
Zero-point vibrational energy (Hartree): 0.124311
Internal energy at 0 K (Hartree): -400.807523
Internal energy at 298.15 K (Hartree): -400.799148
Enthalpy at 298.15 K (Hartree): -400.798204
Free energy at 298.15 K (Hartree): -400.841182
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -1712.9539879121
Atomization energy at 298.15 K (kcal/mol): -1721.919836504
Atomization enthalpy at 298.15 K (kcal/mol): -1730.809756507
Atomization free energy at 298.15 K (kcal/mol): -1604.568750905