Molecule SMILES: C#CCC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.86992, 0.89235, 0.8186
Dipole moment mu (Debye): 2.2782
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1436.4088
Zero-point vibrational energy (Hartree): 0.157618
Internal energy at 0 K (Hartree): -385.816711
Internal energy at 298.15 K (Hartree): -385.80761
Enthalpy at 298.15 K (Hartree): -385.806665
Free energy at 298.15 K (Hartree): -385.851189
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1866.9810920341
Atomization energy at 298.15 K (kcal/mol): -1878.1576548331
Atomization enthalpy at 298.15 K (kcal/mol): -1888.825935342
Atomization free energy at 298.15 K (kcal/mol): -1739.3614491591