Molecule SMILES: CC1CC(O)C(C1)C#C
Rotational constants A, B, C (GHz): 2.4025, 1.20421, 0.86823
Dipole moment mu (Debye): 1.9258
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1377.8869
Zero-point vibrational energy (Hartree): 0.181493
Internal energy at 0 K (Hartree): -387.07325
Internal energy at 298.15 K (Hartree): -387.063533
Enthalpy at 298.15 K (Hartree): -387.062588
Free energy at 298.15 K (Hartree): -387.108338
Heat capacity at 298.15 K (cal/mol K): 36.729
Atomization energy at 0 K (kcal/mol): -2027.619003471
Atomization energy at 298.15 K (kcal/mol): -2040.1861262141
Atomization enthalpy at 298.15 K (kcal/mol): -2052.040398733
Atomization free energy at 298.15 K (kcal/mol): -1887.011179314