Molecule SMILES: c1c(oc(n1)N(=O)=O)N
Rotational constants A, B, C (GHz): 4.40104, 1.19554, 0.94081
Dipole moment mu (Debye): 7.1841
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1126.5581
Zero-point vibrational energy (Hartree): 0.077556
Internal energy at 0 K (Hartree): -505.876705
Internal energy at 298.15 K (Hartree): -505.869293
Enthalpy at 298.15 K (Hartree): -505.868349
Free energy at 298.15 K (Hartree): -505.909081
Heat capacity at 298.15 K (cal/mol K): 26.713
Atomization energy at 0 K (kcal/mol): -1186.14888725
Atomization energy at 298.15 K (kcal/mol): -1192.162305997
Atomization enthalpy at 298.15 K (kcal/mol): -1198.6802419801
Atomization free energy at 298.15 K (kcal/mol): -1102.572218558