Molecule SMILES: CC(NC=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.37915, 1.05625, 0.96942
Dipole moment mu (Debye): 5.687
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1324.7947
Zero-point vibrational energy (Hartree): 0.157949
Internal energy at 0 K (Hartree): -419.257449
Internal energy at 298.15 K (Hartree): -419.247206
Enthalpy at 298.15 K (Hartree): -419.246262
Free energy at 298.15 K (Hartree): -419.29303
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -1845.997191074
Atomization energy at 298.15 K (kcal/mol): -1856.455883577
Atomization enthalpy at 298.15 K (kcal/mol): -1867.124791595
Atomization free energy at 298.15 K (kcal/mol): -1718.453476788