Molecule SMILES: CC1(C)OCC1(C)C#C
Rotational constants A, B, C (GHz): 2.18159, 1.45957, 1.31026
Dipole moment mu (Debye): 1.2586
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1140.8561
Zero-point vibrational energy (Hartree): 0.178797
Internal energy at 0 K (Hartree): -387.051205
Internal energy at 298.15 K (Hartree): -387.041072
Enthalpy at 298.15 K (Hartree): -387.040128
Free energy at 298.15 K (Hartree): -387.085485
Heat capacity at 298.15 K (cal/mol K): 38.583
Atomization energy at 0 K (kcal/mol): -2013.785567566
Atomization energy at 298.15 K (kcal/mol): -2026.091646565
Atomization enthalpy at 298.15 K (kcal/mol): -2037.946546593
Atomization free energy at 298.15 K (kcal/mol): -1872.670716137