Molecule SMILES: C(=Nc1noc(=O)o1)N
Rotational constants A, B, C (GHz): 7.14568, 0.86113, 0.77572
Dipole moment mu (Debye): 8.1861
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1346.6839
Zero-point vibrational energy (Hartree): 0.077739
Internal energy at 0 K (Hartree): -505.970009
Internal energy at 298.15 K (Hartree): -505.962331
Enthalpy at 298.15 K (Hartree): -505.961387
Free energy at 298.15 K (Hartree): -506.002743
Heat capacity at 298.15 K (cal/mol K): 27.059
Atomization energy at 0 K (kcal/mol): -1244.697986986
Atomization energy at 298.15 K (kcal/mol): -1250.544488339
Atomization enthalpy at 298.15 K (kcal/mol): -1257.062424322
Atomization free energy at 298.15 K (kcal/mol): -1161.345966516