Molecule SMILES: c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 9.64217, 3.69719, 2.68224
Dipole moment mu (Debye): 4.0185
Isotropic polarizability alpha (Bohr^3): 44.3
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 452.8301
Zero-point vibrational energy (Hartree): 0.075973
Internal energy at 0 K (Hartree): -297.523583
Internal energy at 298.15 K (Hartree): -297.518606
Enthalpy at 298.15 K (Hartree): -297.517662
Free energy at 298.15 K (Hartree): -297.55163
Heat capacity at 298.15 K (cal/mol K): 18.15
Atomization energy at 0 K (kcal/mol): -937.186574027
Atomization energy at 298.15 K (kcal/mol): -942.950244192
Atomization enthalpy at 298.15 K (kcal/mol): -948.284070692
Atomization free energy at 298.15 K (kcal/mol): -872.0492573