Molecule SMILES: c1c(c(n[nH]1)O)N(=O)=O
Rotational constants A, B, C (GHz): 2.95955, 1.63409, 1.0528
Dipole moment mu (Debye): 4.1508
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1005.9416
Zero-point vibrational energy (Hartree): 0.079291
Internal energy at 0 K (Hartree): -505.885048
Internal energy at 298.15 K (Hartree): -505.878235
Enthalpy at 298.15 K (Hartree): -505.877291
Free energy at 298.15 K (Hartree): -505.916603
Heat capacity at 298.15 K (cal/mol K): 25.341
Atomization energy at 0 K (kcal/mol): -1191.384194837
Atomization energy at 298.15 K (kcal/mol): -1197.773491475
Atomization enthalpy at 298.15 K (kcal/mol): -1204.291427458
Atomization free energy at 298.15 K (kcal/mol): -1107.292341256