Molecule SMILES: O=CCCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.74547, 0.80884, 0.65105
Dipole moment mu (Debye): 2.9928
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1623.9297
Zero-point vibrational energy (Hartree): 0.121022
Internal energy at 0 K (Hartree): -400.730987
Internal energy at 298.15 K (Hartree): -400.721166
Enthalpy at 298.15 K (Hartree): -400.720222
Free energy at 298.15 K (Hartree): -400.767139
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1664.9269590881
Atomization energy at 298.15 K (kcal/mol): -1672.9854296661
Atomization enthalpy at 298.15 K (kcal/mol): -1681.875349669
Atomization free energy at 298.15 K (kcal/mol): -1558.106102018