Molecule SMILES: OC1CC11COCOC1
Rotational constants A, B, C (GHz): 3.38087, 1.21223, 1.04282
Dipole moment mu (Debye): 2.4355
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1173.6622
Zero-point vibrational energy (Hartree): 0.160315
Internal energy at 0 K (Hartree): -460.13634
Internal energy at 298.15 K (Hartree): -460.128266
Enthalpy at 298.15 K (Hartree): -460.127322
Free energy at 298.15 K (Hartree): -460.168836
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1794.1994606691
Atomization energy at 298.15 K (kcal/mol): -1806.0192201931
Atomization enthalpy at 298.15 K (kcal/mol): -1816.6881282111
Atomization free energy at 298.15 K (kcal/mol): -1664.824047612