Molecule SMILES: CC1(CC2OC12)C#C
Rotational constants A, B, C (GHz): 3.8039, 1.73612, 1.53274
Dipole moment mu (Debye): 1.278
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 873.3228
Zero-point vibrational energy (Hartree): 0.128451
Internal energy at 0 K (Hartree): -346.530745
Internal energy at 298.15 K (Hartree): -346.523128
Enthalpy at 298.15 K (Hartree): -346.522184
Free energy at 298.15 K (Hartree): -346.562174
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1591.7255242021
Atomization energy at 298.15 K (kcal/mol): -1601.167024616
Atomization enthalpy at 298.15 K (kcal/mol): -1610.057572128
Atomization free energy at 298.15 K (kcal/mol): -1484.6906865631