Molecule SMILES: c1c(c(no1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.81919, 1.66991, 1.05028
Dipole moment mu (Debye): 5.2102
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1014.3636
Zero-point vibrational energy (Hartree): 0.077647
Internal energy at 0 K (Hartree): -505.836463
Internal energy at 298.15 K (Hartree): -505.82925
Enthalpy at 298.15 K (Hartree): -505.828305
Free energy at 298.15 K (Hartree): -505.868574
Heat capacity at 298.15 K (cal/mol K): 26.565
Atomization energy at 0 K (kcal/mol): -1160.896670072
Atomization energy at 298.15 K (kcal/mol): -1167.03496311
Atomization enthalpy at 298.15 K (kcal/mol): -1173.552271584
Atomization free energy at 298.15 K (kcal/mol): -1077.153711495