Molecule SMILES: c1c2c(c(o1)N)[nH]cn2
Rotational constants A, B, C (GHz): 3.56887, 1.62187, 1.12183
Dipole moment mu (Debye): 3.1491
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 996.4943
Zero-point vibrational energy (Hartree): 0.104227
Internal energy at 0 K (Hartree): -432.890482
Internal energy at 298.15 K (Hartree): -432.883466
Enthalpy at 298.15 K (Hartree): -432.882522
Free energy at 298.15 K (Hartree): -432.921705
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1467.803164355
Atomization energy at 298.15 K (kcal/mol): -1475.843437172
Atomization enthalpy at 298.15 K (kcal/mol): -1483.547365165
Atomization free energy at 298.15 K (kcal/mol): -1370.644063358