Molecule SMILES: c1c2c(n[nH]c2[nH]n1)N
Rotational constants A, B, C (GHz): 3.58813, 1.60533, 1.11117
Dipole moment mu (Debye): 2.0086
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 998.465
Zero-point vibrational energy (Hartree): 0.105489
Internal energy at 0 K (Hartree): -429.05022
Internal energy at 298.15 K (Hartree): -429.043103
Enthalpy at 298.15 K (Hartree): -429.042159
Free energy at 298.15 K (Hartree): -429.081396
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1407.165087158
Atomization energy at 298.15 K (kcal/mol): -1415.141354057
Atomization enthalpy at 298.15 K (kcal/mol): -1422.84528205
Atomization free energy at 298.15 K (kcal/mol): -1309.616303072