Molecule SMILES: CCCC(=O)CC#C
Rotational constants A, B, C (GHz): 7.93601, 0.8073, 0.74719
Dipole moment mu (Debye): 2.6722
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1514.7905
Zero-point vibrational energy (Hartree): 0.149784
Internal energy at 0 K (Hartree): -347.795566
Internal energy at 298.15 K (Hartree): -347.785778
Enthalpy at 298.15 K (Hartree): -347.784834
Free energy at 298.15 K (Hartree): -347.831662
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1757.560465177
Atomization energy at 298.15 K (kcal/mol): -1767.41674904
Atomization enthalpy at 298.15 K (kcal/mol): -1777.493288562
Atomization free energy at 298.15 K (kcal/mol): -1640.083250269