Molecule SMILES: c1c(c(co1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.79708, 1.62446, 1.02898
Dipole moment mu (Debye): 3.7199
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1401
Electronic spatial extent r2 (Bohr^2): 1043.6781
Zero-point vibrational energy (Hartree): 0.089939
Internal energy at 0 K (Hartree): -489.821933
Internal energy at 298.15 K (Hartree): -489.814601
Enthalpy at 298.15 K (Hartree): -489.813657
Free energy at 298.15 K (Hartree): -489.853941
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1300.383135646
Atomization energy at 298.15 K (kcal/mol): -1307.335935366
Atomization enthalpy at 298.15 K (kcal/mol): -1314.446867354
Atomization free energy at 298.15 K (kcal/mol): -1210.1981696751