Molecule SMILES: C1OC2CCC=CC=C12
Rotational constants A, B, C (GHz): 2.96231, 1.53556, 1.06525
Dipole moment mu (Debye): 1.3696
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1126.0822
Zero-point vibrational energy (Hartree): 0.161664
Internal energy at 0 K (Hartree): -385.882864
Internal energy at 298.15 K (Hartree): -385.875421
Enthalpy at 298.15 K (Hartree): -385.874477
Free energy at 298.15 K (Hartree): -385.914656
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1908.492694911
Atomization energy at 298.15 K (kcal/mol): -1920.709667632
Atomization enthalpy at 298.15 K (kcal/mol): -1931.37857565
Atomization free energy at 298.15 K (kcal/mol): -1779.187562862