Molecule SMILES: CC1(C#C)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.36734, 1.49972, 1.43439
Dipole moment mu (Debye): 1.607
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1055.2563
Zero-point vibrational energy (Hartree): 0.157188
Internal energy at 0 K (Hartree): -385.805939
Internal energy at 298.15 K (Hartree): -385.797021
Enthalpy at 298.15 K (Hartree): -385.796077
Free energy at 298.15 K (Hartree): -385.838838
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1860.2215650861
Atomization energy at 298.15 K (kcal/mol): -1871.5129620321
Atomization enthalpy at 298.15 K (kcal/mol): -1882.18187005
Atomization free energy at 298.15 K (kcal/mol): -1731.6110855001