Molecule SMILES: CC1CC(C)C(O1)C#C
Rotational constants A, B, C (GHz): 2.35143, 1.29138, 0.90299
Dipole moment mu (Debye): 1.8122
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1348.9651
Zero-point vibrational energy (Hartree): 0.180918
Internal energy at 0 K (Hartree): -387.073472
Internal energy at 298.15 K (Hartree): -387.063788
Enthalpy at 298.15 K (Hartree): -387.062844
Free energy at 298.15 K (Hartree): -387.108296
Heat capacity at 298.15 K (cal/mol K): 36.353
Atomization energy at 0 K (kcal/mol): -2027.758310469
Atomization energy at 298.15 K (kcal/mol): -2040.3461410091
Atomization enthalpy at 298.15 K (kcal/mol): -2052.201041037
Atomization free energy at 298.15 K (kcal/mol): -1886.9848239361