Molecule SMILES: CC1C2OCC11OCC21
Rotational constants A, B, C (GHz): 2.72521, 1.74176, 1.53192
Dipole moment mu (Debye): 1.213
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 960.3208
Zero-point vibrational energy (Hartree): 0.160699
Internal energy at 0 K (Hartree): -422.938977
Internal energy at 298.15 K (Hartree): -422.931823
Enthalpy at 298.15 K (Hartree): -422.930879
Free energy at 298.15 K (Hartree): -422.970083
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1807.0282546651
Atomization energy at 298.15 K (kcal/mol): -1819.425949978
Atomization enthalpy at 298.15 K (kcal/mol): -1830.094857996
Atomization free energy at 298.15 K (kcal/mol): -1677.03662777