Molecule SMILES: CC1OCC11COC1
Rotational constants A, B, C (GHz): 3.51293, 1.70971, 1.42219
Dipole moment mu (Debye): 0.3026
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 930.2746
Zero-point vibrational energy (Hartree): 0.153302
Internal energy at 0 K (Hartree): -384.89733
Internal energy at 298.15 K (Hartree): -384.889508
Enthalpy at 298.15 K (Hartree): -384.888563
Free energy at 298.15 K (Hartree): -384.930052
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1684.7424382901
Atomization energy at 298.15 K (kcal/mol): -1695.831777338
Atomization enthalpy at 298.15 K (kcal/mol): -1705.907689351
Atomization free energy at 298.15 K (kcal/mol): -1564.891984344