Molecule SMILES: OC1CC23CC(OC2)C13
Rotational constants A, B, C (GHz): 2.98093, 1.64806, 1.45668
Dipole moment mu (Debye): 2.9658
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 968.4458
Zero-point vibrational energy (Hartree): 0.160591
Internal energy at 0 K (Hartree): -422.91696
Internal energy at 298.15 K (Hartree): -422.909807
Enthalpy at 298.15 K (Hartree): -422.908863
Free energy at 298.15 K (Hartree): -422.948034
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1793.2123890121
Atomization energy at 298.15 K (kcal/mol): -1805.610711834
Atomization enthalpy at 298.15 K (kcal/mol): -1816.279619852
Atomization free energy at 298.15 K (kcal/mol): -1663.2006818291