Molecule SMILES: C1OCC11CC2OC2C1
Rotational constants A, B, C (GHz): 3.6843, 1.26895, 1.26601
Dipole moment mu (Debye): 2.8277
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1066.1326
Zero-point vibrational energy (Hartree): 0.160623
Internal energy at 0 K (Hartree): -422.99707
Internal energy at 298.15 K (Hartree): -422.9896
Enthalpy at 298.15 K (Hartree): -422.988656
Free energy at 298.15 K (Hartree): -423.029608
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1843.4821350021
Atomization energy at 298.15 K (kcal/mol): -1855.6815374711
Atomization enthalpy at 298.15 K (kcal/mol): -1866.350445489
Atomization free energy at 298.15 K (kcal/mol): -1714.389100995