Molecule SMILES: CC1=CC2NC2(C1)C#N
Rotational constants A, B, C (GHz): 3.72328, 1.16654, 1.00032
Dipole moment mu (Debye): 3.5311
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1198.7313
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -380.876499
Internal energy at 298.15 K (Hartree): -380.868499
Enthalpy at 298.15 K (Hartree): -380.867555
Free energy at 298.15 K (Hartree): -380.908909
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1743.9661102011
Atomization energy at 298.15 K (kcal/mol): -1754.055827412
Atomization enthalpy at 298.15 K (kcal/mol): -1763.53874342
Atomization free energy at 298.15 K (kcal/mol): -1628.05955032