Molecule SMILES: C1CC2OCOCC12
Rotational constants A, B, C (GHz): 3.5696, 2.17555, 1.63192
Dipole moment mu (Debye): 1.8083
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 827.934
Zero-point vibrational energy (Hartree): 0.156651
Internal energy at 0 K (Hartree): -384.929338
Internal energy at 298.15 K (Hartree): -384.922825
Enthalpy at 298.15 K (Hartree): -384.921881
Free energy at 298.15 K (Hartree): -384.959836
Heat capacity at 298.15 K (cal/mol K): 25.984
Atomization energy at 0 K (kcal/mol): -1704.827746362
Atomization energy at 298.15 K (kcal/mol): -1716.738494691
Atomization enthalpy at 298.15 K (kcal/mol): -1726.815034213
Atomization free energy at 298.15 K (kcal/mol): -1583.5817124