Molecule SMILES: C1OCC2C3OC2C13
Rotational constants A, B, C (GHz): 4.4074, 2.16481, 1.78374
Dipole moment mu (Debye): 1.0965
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 749.9091
Zero-point vibrational energy (Hartree): 0.132812
Internal energy at 0 K (Hartree): -383.667676
Internal energy at 298.15 K (Hartree): -383.661902
Enthalpy at 298.15 K (Hartree): -383.660958
Free energy at 298.15 K (Hartree): -383.697353
Heat capacity at 298.15 K (cal/mol K): 23.495
Atomization energy at 0 K (kcal/mol): -1540.975106318
Atomization energy at 298.15 K (kcal/mol): -1551.57247831
Atomization enthalpy at 298.15 K (kcal/mol): -1560.463025822
Atomization free energy at 298.15 K (kcal/mol): -1432.5848492391