Molecule SMILES: COC1CCC(C)OC1
Rotational constants A, B, C (GHz): 2.8717, 1.11666, 1.00451
Dipole moment mu (Debye): 1.3
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1341.8698
Zero-point vibrational energy (Hartree): 0.205819
Internal energy at 0 K (Hartree): -425.433288
Internal energy at 298.15 K (Hartree): -425.423746
Enthalpy at 298.15 K (Hartree): -425.422802
Free energy at 298.15 K (Hartree): -425.467812
Heat capacity at 298.15 K (cal/mol K): 35.905
Atomization energy at 0 K (kcal/mol): -2116.5276161361
Atomization energy at 298.15 K (kcal/mol): -2130.981030933
Atomization enthalpy at 298.15 K (kcal/mol): -2144.021922971
Atomization free energy at 298.15 K (kcal/mol): -1961.9388914591