Molecule SMILES: C1CC1OC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.19509, 1.04056, 0.99918
Dipole moment mu (Debye): 1.022
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1291.1656
Zero-point vibrational energy (Hartree): 0.183009
Internal energy at 0 K (Hartree): -387.018175
Internal energy at 298.15 K (Hartree): -387.01013
Enthalpy at 298.15 K (Hartree): -387.009186
Free energy at 298.15 K (Hartree): -387.051595
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1993.058945296
Atomization energy at 298.15 K (kcal/mol): -2006.675263087
Atomization enthalpy at 298.15 K (kcal/mol): -2018.530163115
Atomization free energy at 298.15 K (kcal/mol): -1851.404436127