Molecule SMILES: c1n[nH]c2n1nc(n2)N
Rotational constants A, B, C (GHz): 5.63666, 1.36774, 1.10164
Dipole moment mu (Debye): 1.1328
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 998.0355
Zero-point vibrational energy (Hartree): 0.094039
Internal energy at 0 K (Hartree): -445.122864
Internal energy at 298.15 K (Hartree): -445.116338
Enthalpy at 298.15 K (Hartree): -445.115394
Free energy at 298.15 K (Hartree): -445.15352
Heat capacity at 298.15 K (cal/mol K): 25.462
Atomization energy at 0 K (kcal/mol): -1304.14567961
Atomization energy at 298.15 K (kcal/mol): -1311.603624075
Atomization enthalpy at 298.15 K (kcal/mol): -1318.714556063
Atomization free energy at 298.15 K (kcal/mol): -1212.647964811