Molecule SMILES: c1c(c[nH]c1N(=O)=O)N
Rotational constants A, B, C (GHz): 4.52207, 1.08412, 0.87536
Dipole moment mu (Debye): 5.4951
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1389
Electronic spatial extent r2 (Bohr^2): 1222.655
Zero-point vibrational energy (Hartree): 0.10212
Internal energy at 0 K (Hartree): -469.958494
Internal energy at 298.15 K (Hartree): -469.950719
Enthalpy at 298.15 K (Hartree): -469.949775
Free energy at 298.15 K (Hartree): -469.990932
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1373.8054537
Atomization energy at 298.15 K (kcal/mol): -1381.368819677
Atomization enthalpy at 298.15 K (kcal/mol): -1389.07274767
Atomization free energy at 298.15 K (kcal/mol): -1277.152752466