Molecule SMILES: CC1(C)COC(C1)C#C
Rotational constants A, B, C (GHz): 3.22522, 1.09022, 1.01835
Dipole moment mu (Debye): 1.6942
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1287.8793
Zero-point vibrational energy (Hartree): 0.180947
Internal energy at 0 K (Hartree): -387.067544
Internal energy at 298.15 K (Hartree): -387.057996
Enthalpy at 298.15 K (Hartree): -387.057052
Free energy at 298.15 K (Hartree): -387.102179
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -2024.038437117
Atomization energy at 298.15 K (kcal/mol): -2036.7116088811
Atomization enthalpy at 298.15 K (kcal/mol): -2048.566508909
Atomization free energy at 298.15 K (kcal/mol): -1883.146351383