Molecule SMILES: CC#CCCC(=O)C#N
Rotational constants A, B, C (GHz): 4.69776, 0.56978, 0.51294
Dipole moment mu (Debye): 3.798
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 2042.0267
Zero-point vibrational energy (Hartree): 0.120837
Internal energy at 0 K (Hartree): -400.74952
Internal energy at 298.15 K (Hartree): -400.73913
Enthalpy at 298.15 K (Hartree): -400.738186
Free energy at 298.15 K (Hartree): -400.787638
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1676.5565833851
Atomization energy at 298.15 K (kcal/mol): -1684.2580013421
Atomization enthalpy at 298.15 K (kcal/mol): -1693.147921345
Atomization free energy at 298.15 K (kcal/mol): -1570.9694090091