Molecule SMILES: CC1C2OC2C2OCC12
Rotational constants A, B, C (GHz): 2.5678, 1.88374, 1.40194
Dipole moment mu (Debye): 3.0079
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 978.1093
Zero-point vibrational energy (Hartree): 0.160818
Internal energy at 0 K (Hartree): -422.995971
Internal energy at 298.15 K (Hartree): -422.988552
Enthalpy at 298.15 K (Hartree): -422.987607
Free energy at 298.15 K (Hartree): -423.027696
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1842.7925026111
Atomization energy at 298.15 K (kcal/mol): -1855.0239080391
Atomization enthalpy at 298.15 K (kcal/mol): -1865.6921885481
Atomization free energy at 298.15 K (kcal/mol): -1713.189303787