Molecule SMILES: c1[nH]c(=O)c(=O)on1
Rotational constants A, B, C (GHz): 3.34892, 2.53511, 1.44287
Dipole moment mu (Debye): 5.5959
Isotropic polarizability alpha (Bohr^3): 51.72
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 750.848
Zero-point vibrational energy (Hartree): 0.060965
Internal energy at 0 K (Hartree): -450.610187
Internal energy at 298.15 K (Hartree): -450.604025
Enthalpy at 298.15 K (Hartree): -450.603081
Free energy at 298.15 K (Hartree): -450.640858
Heat capacity at 298.15 K (cal/mol K): 22.133
Atomization energy at 0 K (kcal/mol): -1071.701285794
Atomization energy at 298.15 K (kcal/mol): -1076.721985303
Atomization enthalpy at 298.15 K (kcal/mol): -1082.054556785
Atomization free energy at 298.15 K (kcal/mol): -1003.175420467