Molecule SMILES: COC(C)C#CC=O
Rotational constants A, B, C (GHz): 5.78987, 0.78395, 0.7134
Dipole moment mu (Debye): 3.8917
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1538.7771
Zero-point vibrational energy (Hartree): 0.126662
Internal energy at 0 K (Hartree): -383.703261
Internal energy at 298.15 K (Hartree): -383.693583
Enthalpy at 298.15 K (Hartree): -383.692639
Free energy at 298.15 K (Hartree): -383.739203
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1563.3050140831
Atomization energy at 298.15 K (kcal/mol): -1571.4525909391
Atomization enthalpy at 298.15 K (kcal/mol): -1580.343138451
Atomization free energy at 298.15 K (kcal/mol): -1458.846100889