Molecule SMILES: COCC1OC2COC12
Rotational constants A, B, C (GHz): 3.71328, 1.01607, 0.91122
Dipole moment mu (Debye): 0.4553
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1336.4024
Zero-point vibrational energy (Hartree): 0.158479
Internal energy at 0 K (Hartree): -460.098306
Internal energy at 298.15 K (Hartree): -460.089659
Enthalpy at 298.15 K (Hartree): -460.088715
Free energy at 298.15 K (Hartree): -460.132635
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1770.3327833631
Atomization energy at 298.15 K (kcal/mol): -1781.79298023
Atomization enthalpy at 298.15 K (kcal/mol): -1792.461888248
Atomization free energy at 298.15 K (kcal/mol): -1642.107594303