Molecule SMILES: CC#CC1CC11COC1
Rotational constants A, B, C (GHz): 3.43151, 0.87574, 0.76881
Dipole moment mu (Debye): 1.8085
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1535.445
Zero-point vibrational energy (Hartree): 0.157724
Internal energy at 0 K (Hartree): -385.828292
Internal energy at 298.15 K (Hartree): -385.818804
Enthalpy at 298.15 K (Hartree): -385.81786
Free energy at 298.15 K (Hartree): -385.864238
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1874.248273763
Atomization energy at 298.15 K (kcal/mol): -1885.1819905791
Atomization enthalpy at 298.15 K (kcal/mol): -1895.850898597
Atomization free energy at 298.15 K (kcal/mol): -1747.5498141001