Molecule SMILES: C(C(=O)C#N)O
Rotational constants A, B, C (GHz): 8.85788, 2.30124, 1.84768
Dipole moment mu (Debye): 4.1197
Isotropic polarizability alpha (Bohr^3): 41.54
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 596.5667
Zero-point vibrational energy (Hartree): 0.059291
Internal energy at 0 K (Hartree): -321.230055
Internal energy at 298.15 K (Hartree): -321.223616
Enthalpy at 298.15 K (Hartree): -321.222672
Free energy at 298.15 K (Hartree): -321.260329
Heat capacity at 298.15 K (cal/mol K): 20.617
Atomization energy at 0 K (kcal/mol): -926.141160609
Atomization energy at 298.15 K (kcal/mol): -930.099487381
Atomization enthalpy at 298.15 K (kcal/mol): -934.840317876
Atomization free energy at 298.15 K (kcal/mol): -869.499060724