Molecule SMILES: CNc1cn[nH]n1
Rotational constants A, B, C (GHz): 7.79974, 2.01883, 1.63349
Dipole moment mu (Debye): 1.5447
Isotropic polarizability alpha (Bohr^3): 55.72
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 726.3864
Zero-point vibrational energy (Hartree): 0.104677
Internal energy at 0 K (Hartree): -336.811744
Internal energy at 298.15 K (Hartree): -336.805321
Enthalpy at 298.15 K (Hartree): -336.804376
Free energy at 298.15 K (Hartree): -336.842191
Heat capacity at 298.15 K (cal/mol K): 22.741
Atomization energy at 0 K (kcal/mol): -1213.819524114
Atomization energy at 298.15 K (kcal/mol): -1221.342102006
Atomization enthalpy at 298.15 K (kcal/mol): -1228.453661503
Atomization free energy at 298.15 K (kcal/mol): -1127.69014881