Molecule SMILES: OC(CC(=O)C#C)C#C
Rotational constants A, B, C (GHz): 3.65544, 0.81869, 0.76231
Dipole moment mu (Debye): 3.9027
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1475.2707
Zero-point vibrational energy (Hartree): 0.107648
Internal energy at 0 K (Hartree): -420.558271
Internal energy at 298.15 K (Hartree): -420.548327
Enthalpy at 298.15 K (Hartree): -420.547382
Free energy at 298.15 K (Hartree): -420.59423
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -1568.817053139
Atomization energy at 298.15 K (kcal/mol): -1575.909787366
Atomization enthalpy at 298.15 K (kcal/mol): -1584.2060838551
Atomization free energy at 298.15 K (kcal/mol): -1468.612650965