Molecule SMILES: COC1CC11CCC=C1
Rotational constants A, B, C (GHz): 3.73253, 1.031, 0.93588
Dipole moment mu (Debye): 0.9194
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1350.9279
Zero-point vibrational energy (Hartree): 0.182404
Internal energy at 0 K (Hartree): -387.077197
Internal energy at 298.15 K (Hartree): -387.068219
Enthalpy at 298.15 K (Hartree): -387.067274
Free energy at 298.15 K (Hartree): -387.111456
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -2030.0957814941
Atomization energy at 298.15 K (kcal/mol): -2043.1266333881
Atomization enthalpy at 298.15 K (kcal/mol): -2054.980905907
Atomization free energy at 298.15 K (kcal/mol): -1888.967752376