Molecule SMILES: OCC#CC1C2CCC12
Rotational constants A, B, C (GHz): 3.8174, 0.7852, 0.75251
Dipole moment mu (Debye): 1.1814
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1583.766
Zero-point vibrational energy (Hartree): 0.158856
Internal energy at 0 K (Hartree): -385.820662
Internal energy at 298.15 K (Hartree): -385.811529
Enthalpy at 298.15 K (Hartree): -385.810585
Free energy at 298.15 K (Hartree): -385.856173
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1869.4603800931
Atomization energy at 298.15 K (kcal/mol): -1880.6168626041
Atomization enthalpy at 298.15 K (kcal/mol): -1891.285770622
Atomization free energy at 298.15 K (kcal/mol): -1742.4889540151