Molecule SMILES: c1c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 3.87834, 3.26989, 1.79682
Dipole moment mu (Debye): 2.3237
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 662.9094
Zero-point vibrational energy (Hartree): 0.105077
Internal energy at 0 K (Hartree): -336.822591
Internal energy at 298.15 K (Hartree): -336.815977
Enthalpy at 298.15 K (Hartree): -336.815033
Free energy at 298.15 K (Hartree): -336.852707
Heat capacity at 298.15 K (cal/mol K): 24.543
Atomization energy at 0 K (kcal/mol): -1220.626114237
Atomization energy at 298.15 K (kcal/mol): -1228.02883791
Atomization enthalpy at 298.15 K (kcal/mol): -1235.141024916
Atomization free energy at 298.15 K (kcal/mol): -1134.289033454