Molecule SMILES: OC1CCC23CC12OC3
Rotational constants A, B, C (GHz): 2.6727, 1.69363, 1.34596
Dipole moment mu (Debye): 1.1563
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1007.3261
Zero-point vibrational energy (Hartree): 0.160415
Internal energy at 0 K (Hartree): -422.975181
Internal energy at 298.15 K (Hartree): -422.967575
Enthalpy at 298.15 K (Hartree): -422.966631
Free energy at 298.15 K (Hartree): -423.006856
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1829.7465905011
Atomization energy at 298.15 K (kcal/mol): -1841.860651746
Atomization enthalpy at 298.15 K (kcal/mol): -1852.529559764
Atomization free energy at 298.15 K (kcal/mol): -1700.1120162271