Molecule SMILES: COC1(C#C)C2CC1C2
Rotational constants A, B, C (GHz): 2.34879, 1.77605, 1.19838
Dipole moment mu (Debye): 0.987
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1081.8254
Zero-point vibrational energy (Hartree): 0.157999
Internal energy at 0 K (Hartree): -385.78968
Internal energy at 298.15 K (Hartree): -385.781174
Enthalpy at 298.15 K (Hartree): -385.78023
Free energy at 298.15 K (Hartree): -385.822532
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1850.018896255
Atomization energy at 298.15 K (kcal/mol): -1861.568826909
Atomization enthalpy at 298.15 K (kcal/mol): -1872.237734927
Atomization free energy at 298.15 K (kcal/mol): -1721.3789237461