Molecule SMILES: CN(CCC=O)CC#N
Rotational constants A, B, C (GHz): 5.82945, 0.58033, 0.55391
Dipole moment mu (Debye): 1.8105
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1910.7183
Zero-point vibrational energy (Hartree): 0.15676
Internal energy at 0 K (Hartree): -419.207425
Internal energy at 298.15 K (Hartree): -419.197129
Enthalpy at 298.15 K (Hartree): -419.196185
Free energy at 298.15 K (Hartree): -419.244209
Heat capacity at 298.15 K (cal/mol K): 35.086
Atomization energy at 0 K (kcal/mol): -1814.606680858
Atomization energy at 298.15 K (kcal/mol): -1825.0321153841
Atomization enthalpy at 298.15 K (kcal/mol): -1835.701023402
Atomization free energy at 298.15 K (kcal/mol): -1687.817859899