Molecule SMILES: CC1CC1C1(C)OC1C
Rotational constants A, B, C (GHz): 2.0722, 1.50852, 1.09734
Dipole moment mu (Debye): 1.6869
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1249.886
Zero-point vibrational energy (Hartree): 0.203448
Internal energy at 0 K (Hartree): -388.270818
Internal energy at 298.15 K (Hartree): -388.260657
Enthalpy at 298.15 K (Hartree): -388.259713
Free energy at 298.15 K (Hartree): -388.305545
Heat capacity at 298.15 K (cal/mol K): 38.42
Atomization energy at 0 K (kcal/mol): -2151.2520816691
Atomization energy at 298.15 K (kcal/mol): -2165.3176959041
Atomization enthalpy at 298.15 K (kcal/mol): -2178.358587942
Atomization free energy at 298.15 K (kcal/mol): -1997.0467649911