Molecule SMILES: C1CC(=NO)C=C1C#N
Rotational constants A, B, C (GHz): 3.57017, 0.9998, 0.78864
Dipole moment mu (Debye): 3.5849
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1348.7575
Zero-point vibrational energy (Hartree): 0.113168
Internal energy at 0 K (Hartree): -416.804495
Internal energy at 298.15 K (Hartree): -416.796267
Enthalpy at 298.15 K (Hartree): -416.795323
Free energy at 298.15 K (Hartree): -416.838165
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1562.449719316
Atomization energy at 298.15 K (kcal/mol): -1570.6186314781
Atomization enthalpy at 298.15 K (kcal/mol): -1578.915555476
Atomization free energy at 298.15 K (kcal/mol): -1460.4487588751