Molecule SMILES: CC1(C)N=COC1C#N
Rotational constants A, B, C (GHz): 2.338, 1.6194, 1.23286
Dipole moment mu (Debye): 2.9253
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1056.706
Zero-point vibrational energy (Hartree): 0.135425
Internal energy at 0 K (Hartree): -418.038166
Internal energy at 298.15 K (Hartree): -418.029511
Enthalpy at 298.15 K (Hartree): -418.028567
Free energy at 298.15 K (Hartree): -418.072143
Heat capacity at 298.15 K (cal/mol K): 31.873
Atomization energy at 0 K (kcal/mol): -1708.737754941
Atomization energy at 298.15 K (kcal/mol): -1718.4158262481
Atomization enthalpy at 298.15 K (kcal/mol): -1727.898742256
Atomization free energy at 298.15 K (kcal/mol): -1593.558477991