Molecule SMILES: COCC(C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.77497, 0.79752, 0.71062
Dipole moment mu (Debye): 1.7839
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1608.1712
Zero-point vibrational energy (Hartree): 0.154944
Internal energy at 0 K (Hartree): -422.995222
Internal energy at 298.15 K (Hartree): -422.984473
Enthalpy at 298.15 K (Hartree): -422.983529
Free energy at 298.15 K (Hartree): -423.031988
Heat capacity at 298.15 K (cal/mol K): 37.038
Atomization energy at 0 K (kcal/mol): -1842.3224983701
Atomization energy at 298.15 K (kcal/mol): -1852.4642988281
Atomization enthalpy at 298.15 K (kcal/mol): -1863.133206846
Atomization free energy at 298.15 K (kcal/mol): -1715.882572415