Molecule SMILES: CC1OCC2OCC2O1
Rotational constants A, B, C (GHz): 3.13628, 1.45726, 1.15556
Dipole moment mu (Debye): 2.2168
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1099.643
Zero-point vibrational energy (Hartree): 0.159913
Internal energy at 0 K (Hartree): -460.146349
Internal energy at 298.15 K (Hartree): -460.138438
Enthalpy at 298.15 K (Hartree): -460.137494
Free energy at 298.15 K (Hartree): -460.17891
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1800.4801982501
Atomization energy at 298.15 K (kcal/mol): -1812.4022417411
Atomization enthalpy at 298.15 K (kcal/mol): -1823.0711497591
Atomization free energy at 298.15 K (kcal/mol): -1671.145573278