Molecule SMILES: CC(C#C)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.25961, 1.31803, 0.97896
Dipole moment mu (Debye): 1.2597
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1292.6122
Zero-point vibrational energy (Hartree): 0.179791
Internal energy at 0 K (Hartree): -387.042715
Internal energy at 298.15 K (Hartree): -387.032372
Enthalpy at 298.15 K (Hartree): -387.031428
Free energy at 298.15 K (Hartree): -387.07786
Heat capacity at 298.15 K (cal/mol K): 38.551
Atomization energy at 0 K (kcal/mol): -2008.4580161561
Atomization energy at 298.15 K (kcal/mol): -2020.6323182651
Atomization enthalpy at 298.15 K (kcal/mol): -2032.487218293
Atomization free energy at 298.15 K (kcal/mol): -1867.8859600121