Molecule SMILES: C(=O)n1c(=O)oc(n1)N
Rotational constants A, B, C (GHz): 2.7888, 1.48134, 0.96813
Dipole moment mu (Debye): 4.6713
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1095.3379
Zero-point vibrational energy (Hartree): 0.078037
Internal energy at 0 K (Hartree): -506.000863
Internal energy at 298.15 K (Hartree): -505.993328
Enthalpy at 298.15 K (Hartree): -505.992384
Free energy at 298.15 K (Hartree): -506.033138
Heat capacity at 298.15 K (cal/mol K): 27.203
Atomization energy at 0 K (kcal/mol): -1264.059149672
Atomization energy at 298.15 K (kcal/mol): -1269.995384812
Atomization enthalpy at 298.15 K (kcal/mol): -1276.513320795
Atomization free energy at 298.15 K (kcal/mol): -1180.419102571