Molecule SMILES: CC1COC2(CC2)C1
Rotational constants A, B, C (GHz): 4.56338, 1.43663, 1.25419
Dipole moment mu (Debye): 1.5368
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1046.428
Zero-point vibrational energy (Hartree): 0.177452
Internal energy at 0 K (Hartree): -349.002046
Internal energy at 298.15 K (Hartree): -348.994082
Enthalpy at 298.15 K (Hartree): -348.993138
Free energy at 298.15 K (Hartree): -349.035165
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1886.785903583
Atomization energy at 298.15 K (kcal/mol): -1899.56386935
Atomization enthalpy at 298.15 K (kcal/mol): -1910.826400882
Atomization free energy at 298.15 K (kcal/mol): -1754.06963261