Molecule SMILES: c1c(oc(=O)[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 4.23056, 1.13259, 0.89341
Dipole moment mu (Debye): 0.9374
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1180.7718
Zero-point vibrational energy (Hartree): 0.090039
Internal energy at 0 K (Hartree): -489.974289
Internal energy at 298.15 K (Hartree): -489.966325
Enthalpy at 298.15 K (Hartree): -489.96538
Free energy at 298.15 K (Hartree): -490.007166
Heat capacity at 298.15 K (cal/mol K): 28.802
Atomization energy at 0 K (kcal/mol): -1395.98789685
Atomization energy at 298.15 K (kcal/mol): -1402.544110882
Atomization enthalpy at 298.15 K (kcal/mol): -1409.654415361
Atomization free energy at 298.15 K (kcal/mol): -1306.3482362