Molecule SMILES: CC1(C#N)C2NC1C=C2
Rotational constants A, B, C (GHz): 2.5956, 1.87256, 1.37178
Dipole moment mu (Debye): 3.3904
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 961.1611
Zero-point vibrational energy (Hartree): 0.137289
Internal energy at 0 K (Hartree): -380.833626
Internal energy at 298.15 K (Hartree): -380.826102
Enthalpy at 298.15 K (Hartree): -380.825157
Free energy at 298.15 K (Hartree): -380.865207
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1717.062916844
Atomization energy at 298.15 K (kcal/mol): -1727.451328339
Atomization enthalpy at 298.15 K (kcal/mol): -1736.933616838
Atomization free energy at 298.15 K (kcal/mol): -1600.636152002