Molecule SMILES: OC1CC23CC12OCC3
Rotational constants A, B, C (GHz): 3.24199, 1.48263, 1.31215
Dipole moment mu (Debye): 2.3242
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1030.2072
Zero-point vibrational energy (Hartree): 0.16021
Internal energy at 0 K (Hartree): -422.978326
Internal energy at 298.15 K (Hartree): -422.970619
Enthalpy at 298.15 K (Hartree): -422.969675
Free energy at 298.15 K (Hartree): -423.010159
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1831.7201063061
Atomization energy at 298.15 K (kcal/mol): -1843.7707891421
Atomization enthalpy at 298.15 K (kcal/mol): -1854.43969716
Atomization free energy at 298.15 K (kcal/mol): -1702.184678454