Molecule SMILES: CC12COC3CC1OC23
Rotational constants A, B, C (GHz): 2.50728, 2.17983, 1.55784
Dipole moment mu (Debye): 1.2551
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 913.6814
Zero-point vibrational energy (Hartree): 0.161711
Internal energy at 0 K (Hartree): -423.007826
Internal energy at 298.15 K (Hartree): -423.00102
Enthalpy at 298.15 K (Hartree): -423.000076
Free energy at 298.15 K (Hartree): -423.038516
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1850.2316218061
Atomization energy at 298.15 K (kcal/mol): -1862.847690251
Atomization enthalpy at 298.15 K (kcal/mol): -1873.516598269
Atomization free energy at 298.15 K (kcal/mol): -1719.978951167