Molecule SMILES: C(C=O)C#N
Rotational constants A, B, C (GHz): 26.22693, 2.56863, 2.42417
Dipole moment mu (Debye): 2.172
Isotropic polarizability alpha (Bohr^3): 36.79
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 464.3999
Zero-point vibrational energy (Hartree): 0.054694
Internal energy at 0 K (Hartree): -246.023231
Internal energy at 298.15 K (Hartree): -246.017964
Enthalpy at 298.15 K (Hartree): -246.017019
Free energy at 298.15 K (Hartree): -246.051902
Heat capacity at 298.15 K (cal/mol K): 16.279
Atomization energy at 0 K (kcal/mol): -836.881142904
Atomization energy at 298.15 K (kcal/mol): -840.68635748
Atomization enthalpy at 298.15 K (kcal/mol): -844.83419197
Atomization free energy at 298.15 K (kcal/mol): -788.616288169