Molecule SMILES: COC1(CCCC1)C#C
Rotational constants A, B, C (GHz): 2.36427, 1.40582, 1.15942
Dipole moment mu (Debye): 0.8713
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1187.509
Zero-point vibrational energy (Hartree): 0.181442
Internal energy at 0 K (Hartree): -387.061999
Internal energy at 298.15 K (Hartree): -387.052312
Enthalpy at 298.15 K (Hartree): -387.051367
Free energy at 298.15 K (Hartree): -387.096932
Heat capacity at 298.15 K (cal/mol K): 35.951
Atomization energy at 0 K (kcal/mol): -2020.5588997121
Atomization energy at 298.15 K (kcal/mol): -2033.144847725
Atomization enthalpy at 298.15 K (kcal/mol): -2044.999120244
Atomization free energy at 298.15 K (kcal/mol): -1879.85381166