Molecule SMILES: c1c(cnc(n1)N)C#N
Rotational constants A, B, C (GHz): 5.91709, 1.04575, 0.88869
Dipole moment mu (Debye): 5.2599
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1194.9277
Zero-point vibrational energy (Hartree): 0.092071
Internal energy at 0 K (Hartree): -411.873714
Internal energy at 298.15 K (Hartree): -411.86609
Enthalpy at 298.15 K (Hartree): -411.865146
Free energy at 298.15 K (Hartree): -411.906262
Heat capacity at 298.15 K (cal/mol K): 27.382
Atomization energy at 0 K (kcal/mol): -1445.352774862
Atomization energy at 298.15 K (kcal/mol): -1452.122969463
Atomization enthalpy at 298.15 K (kcal/mol): -1459.233901451
Atomization free energy at 298.15 K (kcal/mol): -1355.658520929