Molecule SMILES: NC1C=CC2NC12C#N
Rotational constants A, B, C (GHz): 2.59605, 1.59046, 1.23341
Dipole moment mu (Debye): 2.6679
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1026.1857
Zero-point vibrational energy (Hartree): 0.126732
Internal energy at 0 K (Hartree): -396.913706
Internal energy at 298.15 K (Hartree): -396.906064
Enthalpy at 298.15 K (Hartree): -396.90512
Free energy at 298.15 K (Hartree): -396.94571
Heat capacity at 298.15 K (cal/mol K): 29.668
Atomization energy at 0 K (kcal/mol): -1618.70966622
Atomization energy at 298.15 K (kcal/mol): -1628.1348514001
Atomization enthalpy at 298.15 K (kcal/mol): -1637.024771403
Atomization free energy at 298.15 K (kcal/mol): -1508.925711652