Molecule SMILES: c1c(c[nH]c1N)N(=O)=O
Rotational constants A, B, C (GHz): 4.5491, 1.06428, 0.86497
Dipole moment mu (Debye): 6.6133
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1233.8711
Zero-point vibrational energy (Hartree): 0.102308
Internal energy at 0 K (Hartree): -469.959326
Internal energy at 298.15 K (Hartree): -469.951513
Enthalpy at 298.15 K (Hartree): -469.950568
Free energy at 298.15 K (Hartree): -469.992017
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1374.327541188
Atomization energy at 298.15 K (kcal/mol): -1381.867061823
Atomization enthalpy at 298.15 K (kcal/mol): -1389.570362307
Atomization free energy at 298.15 K (kcal/mol): -1277.833599731