Molecule SMILES: C1OC23CC(C2)CCC13
Rotational constants A, B, C (GHz): 2.78239, 1.83026, 1.39494
Dipole moment mu (Debye): 1.9342
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 995.3633
Zero-point vibrational energy (Hartree): 0.186418
Internal energy at 0 K (Hartree): -387.065227
Internal energy at 298.15 K (Hartree): -387.058375
Enthalpy at 298.15 K (Hartree): -387.057431
Free energy at 298.15 K (Hartree): -387.095969
Heat capacity at 298.15 K (cal/mol K): 29.548
Atomization energy at 0 K (kcal/mol): -2022.584498764
Atomization energy at 298.15 K (kcal/mol): -2036.949434792
Atomization enthalpy at 298.15 K (kcal/mol): -2048.80433482
Atomization free energy at 298.15 K (kcal/mol): -1879.249520493