Molecule SMILES: CC#CC(CO)C#C
Rotational constants A, B, C (GHz): 3.35093, 1.0812, 0.85143
Dipole moment mu (Debye): 1.6603
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1335.3057
Zero-point vibrational energy (Hartree): 0.127253
Internal energy at 0 K (Hartree): -346.53849
Internal energy at 298.15 K (Hartree): -346.52878
Enthalpy at 298.15 K (Hartree): -346.527836
Free energy at 298.15 K (Hartree): -346.57512
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1596.5855814071
Atomization energy at 298.15 K (kcal/mol): -1604.7137054841
Atomization enthalpy at 298.15 K (kcal/mol): -1613.604252996
Atomization free energy at 298.15 K (kcal/mol): -1492.8144180771