Molecule SMILES: C(#N)c1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.70874, 1.99807, 1.30024
Dipole moment mu (Debye): 7.225
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 834.7801
Zero-point vibrational energy (Hartree): 0.074412
Internal energy at 0 K (Hartree): -389.771391
Internal energy at 298.15 K (Hartree): -389.764697
Enthalpy at 298.15 K (Hartree): -389.763752
Free energy at 298.15 K (Hartree): -389.802265
Heat capacity at 298.15 K (cal/mol K): 24.334
Atomization energy at 0 K (kcal/mol): -1136.388051059
Atomization energy at 298.15 K (kcal/mol): -1141.963468524
Atomization enthalpy at 298.15 K (kcal/mol): -1147.888408502
Atomization free energy at 298.15 K (kcal/mol): -1061.147839432