Molecule SMILES: CC1OC23CC(C2)C13O
Rotational constants A, B, C (GHz): 2.68134, 1.708, 1.43865
Dipole moment mu (Debye): 2.7175
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 995.5445
Zero-point vibrational energy (Hartree): 0.157557
Internal energy at 0 K (Hartree): -422.883907
Internal energy at 298.15 K (Hartree): -422.875629
Enthalpy at 298.15 K (Hartree): -422.874685
Free energy at 298.15 K (Hartree): -422.916475
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1772.4713340351
Atomization energy at 298.15 K (kcal/mol): -1784.163709232
Atomization enthalpy at 298.15 K (kcal/mol): -1794.83261725
Atomization free energy at 298.15 K (kcal/mol): -1643.3971252981