Molecule SMILES: CC(O)(C#C)C1CC1O
Rotational constants A, B, C (GHz): 2.27692, 1.41431, 1.15362
Dipole moment mu (Debye): 2.5762
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1158.7382
Zero-point vibrational energy (Hartree): 0.156122
Internal energy at 0 K (Hartree): -422.970297
Internal energy at 298.15 K (Hartree): -422.960644
Enthalpy at 298.15 K (Hartree): -422.9597
Free energy at 298.15 K (Hartree): -423.004153
Heat capacity at 298.15 K (cal/mol K): 37.309
Atomization energy at 0 K (kcal/mol): -1826.6818365451
Atomization energy at 298.15 K (kcal/mol): -1837.511386867
Atomization enthalpy at 298.15 K (kcal/mol): -1848.180294885
Atomization free energy at 298.15 K (kcal/mol): -1698.4158594001