Molecule SMILES: CC12COC1CC21CO1
Rotational constants A, B, C (GHz): 2.61733, 1.59009, 1.35069
Dipole moment mu (Debye): 0.781
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1031.975
Zero-point vibrational energy (Hartree): 0.158104
Internal energy at 0 K (Hartree): -422.971545
Internal energy at 298.15 K (Hartree): -422.963313
Enthalpy at 298.15 K (Hartree): -422.962369
Free energy at 298.15 K (Hartree): -423.004274
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1827.4649677771
Atomization energy at 298.15 K (kcal/mol): -1839.1862083881
Atomization enthalpy at 298.15 K (kcal/mol): -1849.855116406
Atomization free energy at 298.15 K (kcal/mol): -1698.491787989