Molecule SMILES: CCC(=O)NCC#N
Rotational constants A, B, C (GHz): 6.05879, 0.89575, 0.85266
Dipole moment mu (Debye): 3.9603
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1343.8565
Zero-point vibrational energy (Hartree): 0.12948
Internal energy at 0 K (Hartree): -379.971098
Internal energy at 298.15 K (Hartree): -379.961963
Enthalpy at 298.15 K (Hartree): -379.961019
Free energy at 298.15 K (Hartree): -380.00677
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1570.500032277
Atomization energy at 298.15 K (kcal/mol): -1578.9877190111
Atomization enthalpy at 298.15 K (kcal/mol): -1587.8782665231
Atomization free energy at 298.15 K (kcal/mol): -1465.5115014871