Molecule SMILES: C(CC=O)CC#CC#N
Rotational constants A, B, C (GHz): 7.51445, 0.42785, 0.41166
Dipole moment mu (Debye): 3.8702
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 2428.2078
Zero-point vibrational energy (Hartree): 0.122142
Internal energy at 0 K (Hartree): -400.749199
Internal energy at 298.15 K (Hartree): -400.739421
Enthalpy at 298.15 K (Hartree): -400.738477
Free energy at 298.15 K (Hartree): -400.785828
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1676.355152996
Atomization energy at 298.15 K (kcal/mol): -1684.440606461
Atomization enthalpy at 298.15 K (kcal/mol): -1693.330526464
Atomization free energy at 298.15 K (kcal/mol): -1569.833617719