Molecule SMILES: C(=O)c1c(oc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 2.49732, 1.46953, 0.92565
Dipole moment mu (Debye): 4.9347
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1144.92
Zero-point vibrational energy (Hartree): 0.0894
Internal energy at 0 K (Hartree): -489.95475
Internal energy at 298.15 K (Hartree): -489.946764
Enthalpy at 298.15 K (Hartree): -489.94582
Free energy at 298.15 K (Hartree): -489.987387
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1383.726998499
Atomization energy at 298.15 K (kcal/mol): -1390.269407333
Atomization enthalpy at 298.15 K (kcal/mol): -1397.3803393211
Atomization free energy at 298.15 K (kcal/mol): -1293.936735689