Molecule SMILES: C1C2OC11COCCC21
Rotational constants A, B, C (GHz): 3.10844, 1.65695, 1.35942
Dipole moment mu (Debye): 1.7325
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 983.6576
Zero-point vibrational energy (Hartree): 0.161557
Internal energy at 0 K (Hartree): -422.947999
Internal energy at 298.15 K (Hartree): -422.941198
Enthalpy at 298.15 K (Hartree): -422.940254
Free energy at 298.15 K (Hartree): -422.978836
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1812.689640863
Atomization energy at 298.15 K (kcal/mol): -1825.308846853
Atomization enthalpy at 298.15 K (kcal/mol): -1835.977754871
Atomization free energy at 298.15 K (kcal/mol): -1682.5292140471