Molecule SMILES: C#CC1OC2CCC12
Rotational constants A, B, C (GHz): 3.92737, 1.79161, 1.54041
Dipole moment mu (Debye): 1.7895
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 861.8157
Zero-point vibrational energy (Hartree): 0.130223
Internal energy at 0 K (Hartree): -346.530614
Internal energy at 298.15 K (Hartree): -346.523525
Enthalpy at 298.15 K (Hartree): -346.52258
Free energy at 298.15 K (Hartree): -346.562169
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1591.6433205231
Atomization energy at 298.15 K (kcal/mol): -1601.416145689
Atomization enthalpy at 298.15 K (kcal/mol): -1610.306065692
Atomization free energy at 298.15 K (kcal/mol): -1484.687549018