Molecule SMILES: CNC(CCC=O)C#N
Rotational constants A, B, C (GHz): 2.95542, 0.72769, 0.60709
Dipole moment mu (Debye): 3.3994
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1777.6931
Zero-point vibrational energy (Hartree): 0.157029
Internal energy at 0 K (Hartree): -419.21368
Internal energy at 298.15 K (Hartree): -419.203204
Enthalpy at 298.15 K (Hartree): -419.20226
Free energy at 298.15 K (Hartree): -419.250708
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -1818.5317496531
Atomization energy at 298.15 K (kcal/mol): -1828.8442325591
Atomization enthalpy at 298.15 K (kcal/mol): -1839.513140577
Atomization free energy at 298.15 K (kcal/mol): -1691.89604089