Molecule SMILES: c1c(c(on1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.82581, 1.70273, 1.06307
Dipole moment mu (Debye): 5.6196
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 1004.765
Zero-point vibrational energy (Hartree): 0.077621
Internal energy at 0 K (Hartree): -505.843005
Internal energy at 298.15 K (Hartree): -505.835777
Enthalpy at 298.15 K (Hartree): -505.834833
Free energy at 298.15 K (Hartree): -505.874904
Heat capacity at 298.15 K (cal/mol K): 26.596
Atomization energy at 0 K (kcal/mol): -1165.00183395
Atomization energy at 298.15 K (kcal/mol): -1171.130714353
Atomization enthalpy at 298.15 K (kcal/mol): -1177.648650336
Atomization free energy at 298.15 K (kcal/mol): -1081.125843465