Molecule SMILES: COC(C)(CC#C)C=O
Rotational constants A, B, C (GHz): 2.00437, 1.29508, 1.09294
Dipole moment mu (Debye): 1.7479
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1243.4597
Zero-point vibrational energy (Hartree): 0.153617
Internal energy at 0 K (Hartree): -422.988667
Internal energy at 298.15 K (Hartree): -422.977868
Enthalpy at 298.15 K (Hartree): -422.976924
Free energy at 298.15 K (Hartree): -423.024921
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -1838.2091768751
Atomization energy at 298.15 K (kcal/mol): -1848.319601883
Atomization enthalpy at 298.15 K (kcal/mol): -1858.988509901
Atomization free energy at 298.15 K (kcal/mol): -1711.447966312