Molecule SMILES: CC1(C)COC(O1)C#C
Rotational constants A, B, C (GHz): 2.96989, 1.29298, 1.14427
Dipole moment mu (Debye): 1.4652
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1155.5618
Zero-point vibrational energy (Hartree): 0.156875
Internal energy at 0 K (Hartree): -422.997263
Internal energy at 298.15 K (Hartree): -422.988017
Enthalpy at 298.15 K (Hartree): -422.987073
Free energy at 298.15 K (Hartree): -423.031403
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -1843.603244239
Atomization energy at 298.15 K (kcal/mol): -1854.688190724
Atomization enthalpy at 298.15 K (kcal/mol): -1865.3570987421
Atomization free energy at 298.15 K (kcal/mol): -1715.51547965