Molecule SMILES: c1c(noc1N(=O)=O)N
Rotational constants A, B, C (GHz): 4.82438, 1.10197, 0.89786
Dipole moment mu (Debye): 5.3288
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.1039
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1170.7077
Zero-point vibrational energy (Hartree): 0.077433
Internal energy at 0 K (Hartree): -505.84253
Internal energy at 298.15 K (Hartree): -505.835169
Enthalpy at 298.15 K (Hartree): -505.834225
Free energy at 298.15 K (Hartree): -505.874883
Heat capacity at 298.15 K (cal/mol K): 26.71
Atomization energy at 0 K (kcal/mol): -1164.703767175
Atomization energy at 298.15 K (kcal/mol): -1170.749188881
Atomization enthalpy at 298.15 K (kcal/mol): -1177.267124864
Atomization free energy at 298.15 K (kcal/mol): -1081.112665776