Molecule SMILES: C1OC2CC11OC1CC2
Rotational constants A, B, C (GHz): 2.39279, 2.18154, 1.53346
Dipole moment mu (Debye): 1.3538
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 918.4649
Zero-point vibrational energy (Hartree): 0.162383
Internal energy at 0 K (Hartree): -422.995478
Internal energy at 298.15 K (Hartree): -422.988843
Enthalpy at 298.15 K (Hartree): -422.987899
Free energy at 298.15 K (Hartree): -423.026025
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1842.483140674
Atomization energy at 298.15 K (kcal/mol): -1855.2065131581
Atomization enthalpy at 298.15 K (kcal/mol): -1865.875421176
Atomization free energy at 298.15 K (kcal/mol): -1712.1407362481