Molecule SMILES: CC12COC3C1COC23
Rotational constants A, B, C (GHz): 2.63349, 2.0013, 1.49822
Dipole moment mu (Debye): 1.5955
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 934.8124
Zero-point vibrational energy (Hartree): 0.161238
Internal energy at 0 K (Hartree): -423.004544
Internal energy at 298.15 K (Hartree): -422.99747
Enthalpy at 298.15 K (Hartree): -422.996526
Free energy at 298.15 K (Hartree): -423.035567
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1848.1721372681
Atomization energy at 298.15 K (kcal/mol): -1860.6200333011
Atomization enthalpy at 298.15 K (kcal/mol): -1871.288941319
Atomization free energy at 298.15 K (kcal/mol): -1718.128427126