Molecule SMILES: CCCC(=N)OCC#N
Rotational constants A, B, C (GHz): 4.89717, 0.60833, 0.54843
Dipole moment mu (Debye): 2.1803
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1979.0686
Zero-point vibrational energy (Hartree): 0.157317
Internal energy at 0 K (Hartree): -419.225246
Internal energy at 298.15 K (Hartree): -419.214954
Enthalpy at 298.15 K (Hartree): -419.21401
Free energy at 298.15 K (Hartree): -419.262209
Heat capacity at 298.15 K (cal/mol K): 35.305
Atomization energy at 0 K (kcal/mol): -1825.7895187471
Atomization energy at 298.15 K (kcal/mol): -1836.217463309
Atomization enthalpy at 298.15 K (kcal/mol): -1846.886371327
Atomization free energy at 298.15 K (kcal/mol): -1699.113021899