Molecule SMILES: CC1OC(C)C2OCC12
Rotational constants A, B, C (GHz): 2.35679, 1.71074, 1.1986
Dipole moment mu (Debye): 2.0183
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1116.8415
Zero-point vibrational energy (Hartree): 0.183098
Internal energy at 0 K (Hartree): -424.225682
Internal energy at 298.15 K (Hartree): -424.217182
Enthalpy at 298.15 K (Hartree): -424.216238
Free energy at 298.15 K (Hartree): -424.258544
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1986.5956025961
Atomization energy at 298.15 K (kcal/mol): -1999.925776283
Atomization enthalpy at 298.15 K (kcal/mol): -2011.780676311
Atomization free energy at 298.15 K (kcal/mol): -1844.334919733