Molecule SMILES: c1c2c(cno2)[nH]c1N
Rotational constants A, B, C (GHz): 5.37862, 1.26142, 1.02433
Dipole moment mu (Debye): 5.8108
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1073.4984
Zero-point vibrational energy (Hartree): 0.104032
Internal energy at 0 K (Hartree): -432.86411
Internal energy at 298.15 K (Hartree): -432.857117
Enthalpy at 298.15 K (Hartree): -432.856173
Free energy at 298.15 K (Hartree): -432.895241
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1451.254497007
Atomization energy at 298.15 K (kcal/mol): -1459.3092025311
Atomization enthalpy at 298.15 K (kcal/mol): -1467.013130524
Atomization free energy at 298.15 K (kcal/mol): -1354.037665182