Molecule SMILES: CC1(C)OC1(C)C#C
Rotational constants A, B, C (GHz): 3.01619, 1.81163, 1.34817
Dipole moment mu (Debye): 1.781
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 978.479
Zero-point vibrational energy (Hartree): 0.149181
Internal energy at 0 K (Hartree): -347.766259
Internal energy at 298.15 K (Hartree): -347.756816
Enthalpy at 298.15 K (Hartree): -347.755872
Free energy at 298.15 K (Hartree): -347.799577
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1739.170058914
Atomization energy at 298.15 K (kcal/mol): -1749.2428333821
Atomization enthalpy at 298.15 K (kcal/mol): -1759.319372904
Atomization free energy at 298.15 K (kcal/mol): -1619.949624004