Molecule SMILES: OCC1COC11CCC1
Rotational constants A, B, C (GHz): 2.72249, 1.20167, 0.98858
Dipole moment mu (Debye): 2.1536
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1275.8301
Zero-point vibrational energy (Hartree): 0.182292
Internal energy at 0 K (Hartree): -424.192057
Internal energy at 298.15 K (Hartree): -424.182988
Enthalpy at 298.15 K (Hartree): -424.182044
Free energy at 298.15 K (Hartree): -424.226463
Heat capacity at 298.15 K (cal/mol K): 33.89
Atomization energy at 0 K (kcal/mol): -1965.495612471
Atomization energy at 298.15 K (kcal/mol): -1978.468733537
Atomization enthalpy at 298.15 K (kcal/mol): -1990.323633565
Atomization free energy at 298.15 K (kcal/mol): -1824.203803504