Molecule SMILES: C1C2OC3(CCOC3)C12
Rotational constants A, B, C (GHz): 3.9773, 1.28522, 1.17491
Dipole moment mu (Debye): 2.1497
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1095.3026
Zero-point vibrational energy (Hartree): 0.16014
Internal energy at 0 K (Hartree): -422.984297
Internal energy at 298.15 K (Hartree): -422.976723
Enthalpy at 298.15 K (Hartree): -422.975779
Free energy at 298.15 K (Hartree): -423.017113
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1835.4669625451
Atomization energy at 298.15 K (kcal/mol): -1847.601104078
Atomization enthalpy at 298.15 K (kcal/mol): -1858.270012096
Atomization free energy at 298.15 K (kcal/mol): -1706.5483760401