Molecule SMILES: CNc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.35043, 1.82733, 1.20088
Dipole moment mu (Debye): 3.4073
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 976.0925
Zero-point vibrational energy (Hartree): 0.132947
Internal energy at 0 K (Hartree): -376.101693
Internal energy at 298.15 K (Hartree): -376.093588
Enthalpy at 298.15 K (Hartree): -376.092643
Free energy at 298.15 K (Hartree): -376.134576
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1491.574460293
Atomization energy at 298.15 K (kcal/mol): -1500.707853788
Atomization enthalpy at 298.15 K (kcal/mol): -1509.597773791
Atomization free energy at 298.15 K (kcal/mol): -1384.475616736