Molecule SMILES: COC(C#C)C(C)O
Rotational constants A, B, C (GHz): 2.45499, 1.76642, 1.09148
Dipole moment mu (Debye): 0.6394
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1098.9195
Zero-point vibrational energy (Hartree): 0.149473
Internal energy at 0 K (Hartree): -384.88907
Internal energy at 298.15 K (Hartree): -384.87909
Enthalpy at 298.15 K (Hartree): -384.878146
Free energy at 298.15 K (Hartree): -384.923753
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1679.5592139501
Atomization energy at 298.15 K (kcal/mol): -1689.2943885761
Atomization enthalpy at 298.15 K (kcal/mol): -1699.370928098
Atomization free energy at 298.15 K (kcal/mol): -1560.939305153