Molecule SMILES: CC1C2OC(C)OC12
Rotational constants A, B, C (GHz): 3.6108, 1.78331, 1.68463
Dipole moment mu (Debye): 0.8171
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 880.5788
Zero-point vibrational energy (Hartree): 0.153153
Internal energy at 0 K (Hartree): -384.926939
Internal energy at 298.15 K (Hartree): -384.919111
Enthalpy at 298.15 K (Hartree): -384.918167
Free energy at 298.15 K (Hartree): -384.959126
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1703.3223522711
Atomization energy at 298.15 K (kcal/mol): -1714.407926265
Atomization enthalpy at 298.15 K (kcal/mol): -1724.484465787
Atomization free energy at 298.15 K (kcal/mol): -1583.13618101