Molecule SMILES: CCCC(=O)NCC#N
Rotational constants A, B, C (GHz): 4.13846, 0.6262, 0.59459
Dipole moment mu (Debye): 3.9949
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1906.099
Zero-point vibrational energy (Hartree): 0.157922
Internal energy at 0 K (Hartree): -419.25949
Internal energy at 298.15 K (Hartree): -419.249044
Enthalpy at 298.15 K (Hartree): -419.2481
Free energy at 298.15 K (Hartree): -419.297387
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1847.2779369431
Atomization energy at 298.15 K (kcal/mol): -1857.6092451191
Atomization enthalpy at 298.15 K (kcal/mol): -1868.2781531371
Atomization free energy at 298.15 K (kcal/mol): -1721.1875335011