Molecule SMILES: CC(C)(COC=O)C#C
Rotational constants A, B, C (GHz): 3.46185, 0.83598, 0.80769
Dipole moment mu (Debye): 3.3684
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1477.3218
Zero-point vibrational energy (Hartree): 0.155119
Internal energy at 0 K (Hartree): -423.019771
Internal energy at 298.15 K (Hartree): -423.009314
Enthalpy at 298.15 K (Hartree): -423.00837
Free energy at 298.15 K (Hartree): -423.055748
Heat capacity at 298.15 K (cal/mol K): 37.296
Atomization energy at 0 K (kcal/mol): -1857.7272168111
Atomization energy at 298.15 K (kcal/mol): -1868.0522498971
Atomization enthalpy at 298.15 K (kcal/mol): -1878.7211579151
Atomization free energy at 298.15 K (kcal/mol): -1730.792186255