Molecule SMILES: C1OC1C12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.71715, 1.24062, 1.17733
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1105.7427
Zero-point vibrational energy (Hartree): 0.160716
Internal energy at 0 K (Hartree): -422.975143
Internal energy at 298.15 K (Hartree): -422.967768
Enthalpy at 298.15 K (Hartree): -422.966823
Free energy at 298.15 K (Hartree): -423.007372
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1829.7227451591
Atomization energy at 298.15 K (kcal/mol): -1841.9817609831
Atomization enthalpy at 298.15 K (kcal/mol): -1852.650041492
Atomization free energy at 298.15 K (kcal/mol): -1700.435810871