Molecule SMILES: C(=O)n1c(noc1=O)N
Rotational constants A, B, C (GHz): 2.39725, 1.8687, 1.05308
Dipole moment mu (Debye): 6.3542
Isotropic polarizability alpha (Bohr^3): 58.35
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1014.6639
Zero-point vibrational energy (Hartree): 0.077524
Internal energy at 0 K (Hartree): -505.970881
Internal energy at 298.15 K (Hartree): -505.963276
Enthalpy at 298.15 K (Hartree): -505.962332
Free energy at 298.15 K (Hartree): -506.003275
Heat capacity at 298.15 K (cal/mol K): 27.229
Atomization energy at 0 K (kcal/mol): -1245.245174834
Atomization energy at 298.15 K (kcal/mol): -1251.137484344
Atomization enthalpy at 298.15 K (kcal/mol): -1257.655420327
Atomization free energy at 298.15 K (kcal/mol): -1161.679801304