Molecule SMILES: C1CC=CC2(C1)COC2
Rotational constants A, B, C (GHz): 3.44789, 1.22525, 1.0804
Dipole moment mu (Debye): 2.0785
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1193.5876
Zero-point vibrational energy (Hartree): 0.184916
Internal energy at 0 K (Hartree): -387.087498
Internal energy at 298.15 K (Hartree): -387.079541
Enthalpy at 298.15 K (Hartree): -387.078596
Free energy at 298.15 K (Hartree): -387.120173
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -2036.559751703
Atomization energy at 298.15 K (kcal/mol): -2050.231290286
Atomization enthalpy at 298.15 K (kcal/mol): -2062.085562805
Atomization free energy at 298.15 K (kcal/mol): -1894.4377483291