Molecule SMILES: COC(C)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.08309, 1.25814, 1.1195
Dipole moment mu (Debye): 1.7821
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1303.8848
Zero-point vibrational energy (Hartree): 0.201734
Internal energy at 0 K (Hartree): -425.405997
Internal energy at 298.15 K (Hartree): -425.394927
Enthalpy at 298.15 K (Hartree): -425.393983
Free energy at 298.15 K (Hartree): -425.441973
Heat capacity at 298.15 K (cal/mol K): 40.091
Atomization energy at 0 K (kcal/mol): -2099.4022680171
Atomization energy at 298.15 K (kcal/mol): -2112.896849062
Atomization enthalpy at 298.15 K (kcal/mol): -2125.9377411
Atomization free energy at 298.15 K (kcal/mol): -1945.724686408