Molecule SMILES: O=COC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.03732, 0.90386, 0.73306
Dipole moment mu (Debye): 3.4857
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1469.9847
Zero-point vibrational energy (Hartree): 0.107983
Internal energy at 0 K (Hartree): -420.570563
Internal energy at 298.15 K (Hartree): -420.560776
Enthalpy at 298.15 K (Hartree): -420.559832
Free energy at 298.15 K (Hartree): -420.606536
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1576.530393767
Atomization energy at 298.15 K (kcal/mol): -1583.721646907
Atomization enthalpy at 298.15 K (kcal/mol): -1592.018570905
Atomization free energy at 298.15 K (kcal/mol): -1476.334776719