Molecule SMILES: c1[nH]c(c(n1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.87661, 1.67284, 1.0589
Dipole moment mu (Debye): 7.9582
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1020.6973
Zero-point vibrational energy (Hartree): 0.090982
Internal energy at 0 K (Hartree): -486.022832
Internal energy at 298.15 K (Hartree): -486.015537
Enthalpy at 298.15 K (Hartree): -486.014593
Free energy at 298.15 K (Hartree): -486.054687
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1265.573956398
Atomization energy at 298.15 K (kcal/mol): -1272.549346442
Atomization enthalpy at 298.15 K (kcal/mol): -1279.66027843
Atomization free energy at 298.15 K (kcal/mol): -1174.932791384