Molecule SMILES: CC#CC(OC=O)C#C
Rotational constants A, B, C (GHz): 1.85521, 1.00822, 0.67738
Dipole moment mu (Debye): 4.2817
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1609.7296
Zero-point vibrational energy (Hartree): 0.107765
Internal energy at 0 K (Hartree): -420.574008
Internal energy at 298.15 K (Hartree): -420.563734
Enthalpy at 298.15 K (Hartree): -420.562789
Free energy at 298.15 K (Hartree): -420.6122
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1578.6921622721
Atomization energy at 298.15 K (kcal/mol): -1585.577818529
Atomization enthalpy at 298.15 K (kcal/mol): -1593.8741150181
Atomization free energy at 298.15 K (kcal/mol): -1479.888987695