Molecule SMILES: c1c2c([nH]c1N)nn[nH]2
Rotational constants A, B, C (GHz): 5.42114, 1.27993, 1.03789
Dipole moment mu (Debye): 5.4112
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1060.0539
Zero-point vibrational energy (Hartree): 0.104897
Internal energy at 0 K (Hartree): -429.049815
Internal energy at 298.15 K (Hartree): -429.042766
Enthalpy at 298.15 K (Hartree): -429.041822
Free energy at 298.15 K (Hartree): -429.080913
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1406.910946013
Atomization energy at 298.15 K (kcal/mol): -1414.929883524
Atomization enthalpy at 298.15 K (kcal/mol): -1422.633811517
Atomization free energy at 298.15 K (kcal/mol): -1309.313216225