Molecule SMILES: CC1C=C(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.48663, 1.07582, 0.86035
Dipole moment mu (Debye): 2.9582
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1289.6351
Zero-point vibrational energy (Hartree): 0.123832
Internal energy at 0 K (Hartree): -400.803404
Internal energy at 298.15 K (Hartree): -400.794963
Enthalpy at 298.15 K (Hartree): -400.794019
Free energy at 298.15 K (Hartree): -400.837007
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1710.3692783411
Atomization energy at 298.15 K (kcal/mol): -1719.2937113391
Atomization enthalpy at 298.15 K (kcal/mol): -1728.183631342
Atomization free energy at 298.15 K (kcal/mol): -1601.9489008301