Molecule SMILES: C(C(=O)C(=O)C#N)O
Rotational constants A, B, C (GHz): 4.64771, 1.28395, 1.01232
Dipole moment mu (Debye): 4.7037
Isotropic polarizability alpha (Bohr^3): 53.84
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.1361
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1038.8558
Zero-point vibrational energy (Hartree): 0.068751
Internal energy at 0 K (Hartree): -434.542157
Internal energy at 298.15 K (Hartree): -434.533789
Enthalpy at 298.15 K (Hartree): -434.532845
Free energy at 298.15 K (Hartree): -434.575914
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1177.616019868
Atomization energy at 298.15 K (kcal/mol): -1182.141614776
Atomization enthalpy at 298.15 K (kcal/mol): -1188.0671822631
Atomization free energy at 298.15 K (kcal/mol): -1104.649273348