Molecule SMILES: OC1CC2OC1C1OC21
Rotational constants A, B, C (GHz): 2.95364, 1.77408, 1.53735
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 900.4762
Zero-point vibrational energy (Hartree): 0.137959
Internal energy at 0 K (Hartree): -458.9354
Internal energy at 298.15 K (Hartree): -458.928668
Enthalpy at 298.15 K (Hartree): -458.927724
Free energy at 298.15 K (Hartree): -458.966299
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1668.4504221231
Atomization energy at 298.15 K (kcal/mol): -1679.335193237
Atomization enthalpy at 298.15 K (kcal/mol): -1688.818109245
Atomization free energy at 298.15 K (kcal/mol): -1551.443838965