Molecule SMILES: CCCC(O)C(N)C#N
Rotational constants A, B, C (GHz): 3.49073, 0.76801, 0.65908
Dipole moment mu (Debye): 3.9364
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1721.3681
Zero-point vibrational energy (Hartree): 0.181074
Internal energy at 0 K (Hartree): -420.416627
Internal energy at 298.15 K (Hartree): -420.405649
Enthalpy at 298.15 K (Hartree): -420.404705
Free energy at 298.15 K (Hartree): -420.453216
Heat capacity at 298.15 K (cal/mol K): 38.992
Atomization energy at 0 K (kcal/mol): -1945.5401987621
Atomization energy at 298.15 K (kcal/mol): -1957.314777638
Atomization enthalpy at 298.15 K (kcal/mol): -1969.169677666
Atomization free energy at 298.15 K (kcal/mol): -1805.258051776