Molecule SMILES: COC1CC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.41489, 1.19987, 1.04924
Dipole moment mu (Debye): 0.9641
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1350.2983
Zero-point vibrational energy (Hartree): 0.226465
Internal energy at 0 K (Hartree): -389.484463
Internal energy at 298.15 K (Hartree): -389.473692
Enthalpy at 298.15 K (Hartree): -389.472748
Free energy at 298.15 K (Hartree): -389.519484
Heat capacity at 298.15 K (cal/mol K): 40.636
Atomization energy at 0 K (kcal/mol): -2284.9736220601
Atomization energy at 298.15 K (kcal/mol): -2300.4335612931
Atomization enthalpy at 298.15 K (kcal/mol): -2314.660445341
Atomization free energy at 298.15 K (kcal/mol): -2117.581831256