Molecule SMILES: OC1C(NC1=O)C=O
Rotational constants A, B, C (GHz): 3.33317, 1.63585, 1.22735
Dipole moment mu (Debye): 3.3966
Isotropic polarizability alpha (Bohr^3): 56.64
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 930.6262
Zero-point vibrational energy (Hartree): 0.093908
Internal energy at 0 K (Hartree): -435.750324
Internal energy at 298.15 K (Hartree): -435.742512
Enthalpy at 298.15 K (Hartree): -435.741568
Free energy at 298.15 K (Hartree): -435.783072
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1307.900065957
Atomization energy at 298.15 K (kcal/mol): -1314.551661357
Atomization enthalpy at 298.15 K (kcal/mol): -1321.663220854
Atomization free energy at 298.15 K (kcal/mol): -1220.929201084