Molecule SMILES: c1c[nH]c(c1N(=O)=O)N
Rotational constants A, B, C (GHz): 2.84886, 1.62587, 1.03635
Dipole moment mu (Debye): 6.7047
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 1052.7082
Zero-point vibrational energy (Hartree): 0.102454
Internal energy at 0 K (Hartree): -469.96835
Internal energy at 298.15 K (Hartree): -469.96082
Enthalpy at 298.15 K (Hartree): -469.959876
Free energy at 298.15 K (Hartree): -470.000304
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1379.990182404
Atomization energy at 298.15 K (kcal/mol): -1387.707288086
Atomization enthalpy at 298.15 K (kcal/mol): -1395.4112160791
Atomization free energy at 298.15 K (kcal/mol): -1283.0337668141