Molecule SMILES: CC1CCOCC(C)C1
Rotational constants A, B, C (GHz): 1.9762, 1.44042, 0.9128
Dipole moment mu (Debye): 1.0916
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1391.4689
Zero-point vibrational energy (Hartree): 0.230139
Internal energy at 0 K (Hartree): -389.506891
Internal energy at 298.15 K (Hartree): -389.497242
Enthalpy at 298.15 K (Hartree): -389.496298
Free energy at 298.15 K (Hartree): -389.540829
Heat capacity at 298.15 K (cal/mol K): 37.537
Atomization energy at 0 K (kcal/mol): -2299.047393912
Atomization energy at 298.15 K (kcal/mol): -2315.2113982431
Atomization enthalpy at 298.15 K (kcal/mol): -2329.438282291
Atomization free energy at 298.15 K (kcal/mol): -2130.976010861