Molecule SMILES: COC(C#CC)C1CC1
Rotational constants A, B, C (GHz): 2.1969, 1.00408, 0.71943
Dipole moment mu (Debye): 1.0238
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1633.7006
Zero-point vibrational energy (Hartree): 0.179545
Internal energy at 0 K (Hartree): -387.037127
Internal energy at 298.15 K (Hartree): -387.026312
Enthalpy at 298.15 K (Hartree): -387.025368
Free energy at 298.15 K (Hartree): -387.074736
Heat capacity at 298.15 K (cal/mol K): 37.495
Atomization energy at 0 K (kcal/mol): -2004.951495864
Atomization energy at 298.15 K (kcal/mol): -2016.829613725
Atomization enthalpy at 298.15 K (kcal/mol): -2028.684513753
Atomization free energy at 298.15 K (kcal/mol): -1865.925621896