Molecule SMILES: CC1C2NC1C(=C2)C#N
Rotational constants A, B, C (GHz): 3.92527, 1.12463, 1.0403
Dipole moment mu (Debye): 3.8648
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1181.6176
Zero-point vibrational energy (Hartree): 0.138105
Internal energy at 0 K (Hartree): -380.843641
Internal energy at 298.15 K (Hartree): -380.836114
Enthalpy at 298.15 K (Hartree): -380.83517
Free energy at 298.15 K (Hartree): -380.875602
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1723.347419479
Atomization energy at 298.15 K (kcal/mol): -1733.7339484471
Atomization enthalpy at 298.15 K (kcal/mol): -1743.216864455
Atomization free energy at 298.15 K (kcal/mol): -1607.1591080571