Molecule SMILES: CC#CCC(=O)C#N
Rotational constants A, B, C (GHz): 8.32573, 0.83092, 0.7626
Dipole moment mu (Debye): 3.8399
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1404.8868
Zero-point vibrational energy (Hartree): 0.092207
Internal energy at 0 K (Hartree): -361.456944
Internal energy at 298.15 K (Hartree): -361.447877
Enthalpy at 298.15 K (Hartree): -361.446933
Free energy at 298.15 K (Hartree): -361.492872
Heat capacity at 298.15 K (cal/mol K): 29.192
Atomization energy at 0 K (kcal/mol): -1397.1531810631
Atomization energy at 298.15 K (kcal/mol): -1403.0185076861
Atomization enthalpy at 298.15 K (kcal/mol): -1410.130067183
Atomization free energy at 298.15 K (kcal/mol): -1312.689842154