Molecule SMILES: C(=O)C(C=O)(C#N)O
Rotational constants A, B, C (GHz): 2.33949, 2.07664, 1.4182
Dipole moment mu (Debye): 2.6194
Isotropic polarizability alpha (Bohr^3): 53.75
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 859.049
Zero-point vibrational energy (Hartree): 0.068146
Internal energy at 0 K (Hartree): -434.540229
Internal energy at 298.15 K (Hartree): -434.532146
Enthalpy at 298.15 K (Hartree): -434.531202
Free energy at 298.15 K (Hartree): -434.573228
Heat capacity at 298.15 K (cal/mol K): 27.245
Atomization energy at 0 K (kcal/mol): -1176.4061825161
Atomization energy at 298.15 K (kcal/mol): -1181.110617489
Atomization enthalpy at 298.15 K (kcal/mol): -1187.036184976
Atomization free energy at 298.15 K (kcal/mol): -1102.963784174