Molecule SMILES: COCC(=O)CC#C
Rotational constants A, B, C (GHz): 2.72815, 1.48628, 1.14695
Dipole moment mu (Debye): 1.7165
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1075.4054
Zero-point vibrational energy (Hartree): 0.126658
Internal energy at 0 K (Hartree): -383.702881
Internal energy at 298.15 K (Hartree): -383.69358
Enthalpy at 298.15 K (Hartree): -383.692636
Free energy at 298.15 K (Hartree): -383.738272
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1563.066560663
Atomization energy at 298.15 K (kcal/mol): -1571.4507084121
Atomization enthalpy at 298.15 K (kcal/mol): -1580.341255924
Atomization free energy at 298.15 K (kcal/mol): -1458.26189001