Molecule SMILES: c1c2c(n[nH]c2on1)N
Rotational constants A, B, C (GHz): 3.64438, 1.60498, 1.11586
Dipole moment mu (Debye): 2.4731
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 981.4421
Zero-point vibrational energy (Hartree): 0.092467
Internal energy at 0 K (Hartree): -448.904052
Internal energy at 298.15 K (Hartree): -448.897216
Enthalpy at 298.15 K (Hartree): -448.896272
Free energy at 298.15 K (Hartree): -448.93509
Heat capacity at 298.15 K (cal/mol K): 26.318
Atomization energy at 0 K (kcal/mol): -1327.714290141
Atomization energy at 298.15 K (kcal/mol): -1334.978334325
Atomization enthalpy at 298.15 K (kcal/mol): -1342.089266313
Atomization free energy at 298.15 K (kcal/mol): -1236.816473946