Molecule SMILES: COC(C)C1CC2OC12
Rotational constants A, B, C (GHz): 3.17327, 1.07068, 0.93027
Dipole moment mu (Debye): 0.8898
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1341.8736
Zero-point vibrational energy (Hartree): 0.180572
Internal energy at 0 K (Hartree): -424.176063
Internal energy at 298.15 K (Hartree): -424.166595
Enthalpy at 298.15 K (Hartree): -424.165651
Free energy at 298.15 K (Hartree): -424.210845
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -1955.4592335251
Atomization energy at 298.15 K (kcal/mol): -1968.1819785
Atomization enthalpy at 298.15 K (kcal/mol): -1980.036878528
Atomization free energy at 298.15 K (kcal/mol): -1814.403367942