Molecule SMILES: C1C2OC3C2COCC13
Rotational constants A, B, C (GHz): 3.07176, 1.81368, 1.56867
Dipole moment mu (Debye): 0.8376
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 910.3289
Zero-point vibrational energy (Hartree): 0.163612
Internal energy at 0 K (Hartree): -423.007697
Internal energy at 298.15 K (Hartree): -423.001414
Enthalpy at 298.15 K (Hartree): -423.00047
Free energy at 298.15 K (Hartree): -423.038015
Heat capacity at 298.15 K (cal/mol K): 26.871
Atomization energy at 0 K (kcal/mol): -1850.1506731451
Atomization energy at 298.15 K (kcal/mol): -1863.0949287971
Atomization enthalpy at 298.15 K (kcal/mol): -1873.763836815
Atomization free energy at 298.15 K (kcal/mol): -1719.6645691581