Molecule SMILES: OC(CC#C)(C=O)C#C
Rotational constants A, B, C (GHz): 2.54504, 1.22598, 1.05611
Dipole moment mu (Debye): 2.9096
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1172.8716
Zero-point vibrational energy (Hartree): 0.106382
Internal energy at 0 K (Hartree): -420.55169
Internal energy at 298.15 K (Hartree): -420.541535
Enthalpy at 298.15 K (Hartree): -420.54059
Free energy at 298.15 K (Hartree): -420.586945
Heat capacity at 298.15 K (cal/mol K): 35.89
Atomization energy at 0 K (kcal/mol): -1564.6874164101
Atomization energy at 298.15 K (kcal/mol): -1571.6477462381
Atomization enthalpy at 298.15 K (kcal/mol): -1579.944042727
Atomization free energy at 298.15 K (kcal/mol): -1464.0412479001