Molecule SMILES: CC(C)(COCC#C)O
Rotational constants A, B, C (GHz): 3.84138, 0.71972, 0.69874
Dipole moment mu (Debye): 1.9875
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1706.9374
Zero-point vibrational energy (Hartree): 0.177685
Internal energy at 0 K (Hartree): -424.185279
Internal energy at 298.15 K (Hartree): -424.174254
Enthalpy at 298.15 K (Hartree): -424.17331
Free energy at 298.15 K (Hartree): -424.221754
Heat capacity at 298.15 K (cal/mol K): 40.018
Atomization energy at 0 K (kcal/mol): -1961.242356469
Atomization energy at 298.15 K (kcal/mol): -1972.988069931
Atomization enthalpy at 298.15 K (kcal/mol): -1984.842969959
Atomization free energy at 298.15 K (kcal/mol): -1821.248863623