Molecule SMILES: c1(noc(=O)o1)C(=O)N
Rotational constants A, B, C (GHz): 4.55725, 1.14149, 0.91284
Dipole moment mu (Debye): 4.644
Isotropic polarizability alpha (Bohr^3): 54.27
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1137.5001
Zero-point vibrational energy (Hartree): 0.065262
Internal energy at 0 K (Hartree): -525.860885
Internal energy at 298.15 K (Hartree): -525.853335
Enthalpy at 298.15 K (Hartree): -525.852391
Free energy at 298.15 K (Hartree): -525.893805
Heat capacity at 298.15 K (cal/mol K): 26.498
Atomization energy at 0 K (kcal/mol): -1188.4926333651
Atomization energy at 298.15 K (kcal/mol): -1193.530903126
Atomization enthalpy at 298.15 K (kcal/mol): -1199.4558431041
Atomization free energy at 298.15 K (kcal/mol): -1111.994893702