Molecule SMILES: CCOC12CC1(C)OC2
Rotational constants A, B, C (GHz): 3.25354, 0.99761, 0.89945
Dipole moment mu (Debye): 1.9679
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1415.5858
Zero-point vibrational energy (Hartree): 0.1799
Internal energy at 0 K (Hartree): -424.180871
Internal energy at 298.15 K (Hartree): -424.171136
Enthalpy at 298.15 K (Hartree): -424.170192
Free energy at 298.15 K (Hartree): -424.215903
Heat capacity at 298.15 K (cal/mol K): 35.735
Atomization energy at 0 K (kcal/mol): -1958.4762967971
Atomization energy at 298.15 K (kcal/mol): -1971.0314968691
Atomization enthalpy at 298.15 K (kcal/mol): -1982.886396897
Atomization free energy at 298.15 K (kcal/mol): -1817.5773084641