Molecule SMILES: CCOC(C)(C=O)C#C
Rotational constants A, B, C (GHz): 2.07566, 1.18835, 0.95871
Dipole moment mu (Debye): 1.4969
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1344.9499
Zero-point vibrational energy (Hartree): 0.153495
Internal energy at 0 K (Hartree): -422.989203
Internal energy at 298.15 K (Hartree): -422.978344
Enthalpy at 298.15 K (Hartree): -422.9774
Free energy at 298.15 K (Hartree): -423.025648
Heat capacity at 298.15 K (cal/mol K): 38.13
Atomization energy at 0 K (kcal/mol): -1838.545521699
Atomization energy at 298.15 K (kcal/mol): -1848.618296167
Atomization enthalpy at 298.15 K (kcal/mol): -1859.287204185
Atomization free energy at 298.15 K (kcal/mol): -1711.904165355