Molecule SMILES: C1C2COC3CC3OC12
Rotational constants A, B, C (GHz): 2.96141, 1.69466, 1.24991
Dipole moment mu (Debye): 0.8828
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1022.5894
Zero-point vibrational energy (Hartree): 0.160824
Internal energy at 0 K (Hartree): -422.975996
Internal energy at 298.15 K (Hartree): -422.968742
Enthalpy at 298.15 K (Hartree): -422.967798
Free energy at 298.15 K (Hartree): -423.007373
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1830.2580103361
Atomization energy at 298.15 K (kcal/mol): -1842.5929547491
Atomization enthalpy at 298.15 K (kcal/mol): -1853.261862767
Atomization free energy at 298.15 K (kcal/mol): -1700.43643838