Molecule SMILES: c1nc([nH]n1)N
Rotational constants A, B, C (GHz): 9.66876, 3.80816, 2.74184
Dipole moment mu (Debye): 3.6291
Isotropic polarizability alpha (Bohr^3): 43.39
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 445.3236
Zero-point vibrational energy (Hartree): 0.076735
Internal energy at 0 K (Hartree): -297.554699
Internal energy at 298.15 K (Hartree): -297.549748
Enthalpy at 298.15 K (Hartree): -297.548803
Free energy at 298.15 K (Hartree): -297.582689
Heat capacity at 298.15 K (cal/mol K): 17.921
Atomization energy at 0 K (kcal/mol): -956.712144071
Atomization energy at 298.15 K (kcal/mol): -962.49212947
Atomization enthalpy at 298.15 K (kcal/mol): -967.825328461
Atomization free energy at 298.15 K (kcal/mol): -891.539059331