Molecule SMILES: c1nc(n(n1)CC#N)N
Rotational constants A, B, C (GHz): 3.32262, 1.34391, 1.04498
Dipole moment mu (Debye): 1.8158
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1082.4819
Zero-point vibrational energy (Hartree): 0.1035
Internal energy at 0 K (Hartree): -429.079306
Internal energy at 298.15 K (Hartree): -429.07142
Enthalpy at 298.15 K (Hartree): -429.070476
Free energy at 298.15 K (Hartree): -429.112496
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1425.416813932
Atomization energy at 298.15 K (kcal/mol): -1432.91052641
Atomization enthalpy at 298.15 K (kcal/mol): -1440.614454403
Atomization free energy at 298.15 K (kcal/mol): -1329.131832972