Molecule SMILES: OC1CC2C3CC1OC23
Rotational constants A, B, C (GHz): 2.84551, 1.77966, 1.61664
Dipole moment mu (Debye): 2.3345
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 920.0861
Zero-point vibrational energy (Hartree): 0.163166
Internal energy at 0 K (Hartree): -423.030708
Internal energy at 298.15 K (Hartree): -423.024011
Enthalpy at 298.15 K (Hartree): -423.023067
Free energy at 298.15 K (Hartree): -423.061506
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1864.5902827441
Atomization energy at 298.15 K (kcal/mol): -1877.27474967
Atomization enthalpy at 298.15 K (kcal/mol): -1887.943657688
Atomization free energy at 298.15 K (kcal/mol): -1734.4053830771