Molecule SMILES: c1c(oc(=O)o1)C(=O)N
Rotational constants A, B, C (GHz): 4.33267, 1.13398, 0.89875
Dipole moment mu (Debye): 2.1884
Isotropic polarizability alpha (Bohr^3): 58.61
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1161.269
Zero-point vibrational energy (Hartree): 0.077515
Internal energy at 0 K (Hartree): -509.840608
Internal energy at 298.15 K (Hartree): -509.83296
Enthalpy at 298.15 K (Hartree): -509.832016
Free energy at 298.15 K (Hartree): -509.87329
Heat capacity at 298.15 K (cal/mol K): 27.346
Atomization energy at 0 K (kcal/mol): -1324.372804716
Atomization energy at 298.15 K (kcal/mol): -1330.238758848
Atomization enthalpy at 298.15 K (kcal/mol): -1336.756694831
Atomization free energy at 298.15 K (kcal/mol): -1241.348343944