Molecule SMILES: CC(=O)CC#CC#C
Rotational constants A, B, C (GHz): 6.63864, 0.81518, 0.7501
Dipole moment mu (Debye): 1.9866
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1425.8212
Zero-point vibrational energy (Hartree): 0.103176
Internal energy at 0 K (Hartree): -345.371989
Internal energy at 298.15 K (Hartree): -345.363026
Enthalpy at 298.15 K (Hartree): -345.362082
Free energy at 298.15 K (Hartree): -345.406738
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1492.447325312
Atomization energy at 298.15 K (kcal/mol): -1499.267093124
Atomization enthalpy at 298.15 K (kcal/mol): -1506.971648626
Atomization free energy at 298.15 K (kcal/mol): -1400.866779325