Molecule SMILES: c1c(nnnn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.34366, 1.34052, 1.02438
Dipole moment mu (Debye): 2.1337
Isotropic polarizability alpha (Bohr^3): 57.28
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): -0.1475
HOMO-LUMO gap (Hartree): 0.1489
Electronic spatial extent r2 (Bohr^2): 1007.9917
Zero-point vibrational energy (Hartree): 0.052461
Internal energy at 0 K (Hartree): -500.763508
Internal energy at 298.15 K (Hartree): -500.756666
Enthalpy at 298.15 K (Hartree): -500.755721
Free energy at 298.15 K (Hartree): -500.796435
Heat capacity at 298.15 K (cal/mol K): 23.363
Atomization energy at 0 K (kcal/mol): -954.584261052
Atomization energy at 298.15 K (kcal/mol): -959.177626932
Atomization enthalpy at 298.15 K (kcal/mol): -964.508943396
Atomization free energy at 298.15 K (kcal/mol): -884.364121425