Molecule SMILES: CNC(=O)CC(C)C#N
Rotational constants A, B, C (GHz): 4.10564, 0.7457, 0.69763
Dipole moment mu (Debye): 5.1317
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1643.7532
Zero-point vibrational energy (Hartree): 0.157868
Internal energy at 0 K (Hartree): -419.264801
Internal energy at 298.15 K (Hartree): -419.254215
Enthalpy at 298.15 K (Hartree): -419.25327
Free energy at 298.15 K (Hartree): -419.301801
Heat capacity at 298.15 K (cal/mol K): 36.256
Atomization energy at 0 K (kcal/mol): -1850.610637242
Atomization energy at 298.15 K (kcal/mol): -1860.854094158
Atomization enthalpy at 298.15 K (kcal/mol): -1871.522374667
Atomization free energy at 298.15 K (kcal/mol): -1723.957358227