Molecule SMILES: CC1=CC2NC2C1C#N
Rotational constants A, B, C (GHz): 2.29564, 1.77972, 1.13816
Dipole moment mu (Debye): 4.9477
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1074.9731
Zero-point vibrational energy (Hartree): 0.137124
Internal energy at 0 K (Hartree): -380.869953
Internal energy at 298.15 K (Hartree): -380.86199
Enthalpy at 298.15 K (Hartree): -380.861045
Free energy at 298.15 K (Hartree): -380.902475
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1739.858436287
Atomization energy at 298.15 K (kcal/mol): -1749.9713713311
Atomization enthalpy at 298.15 K (kcal/mol): -1759.45365983
Atomization free energy at 298.15 K (kcal/mol): -1624.022157414