Molecule SMILES: CC12OCCC3C1OC23
Rotational constants A, B, C (GHz): 2.67329, 2.00557, 1.35884
Dipole moment mu (Debye): 1.8766
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 971.7686
Zero-point vibrational energy (Hartree): 0.160168
Internal energy at 0 K (Hartree): -422.96783
Internal energy at 298.15 K (Hartree): -422.960576
Enthalpy at 298.15 K (Hartree): -422.959632
Free energy at 298.15 K (Hartree): -422.999012
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1825.1337718421
Atomization energy at 298.15 K (kcal/mol): -1837.4687162551
Atomization enthalpy at 298.15 K (kcal/mol): -1848.137624273
Atomization free energy at 298.15 K (kcal/mol): -1695.1898356311