Molecule SMILES: CC1(C)OC2CC(O)C12
Rotational constants A, B, C (GHz): 2.54079, 1.50355, 1.22138
Dipole moment mu (Debye): 0.7428
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1120.139
Zero-point vibrational energy (Hartree): 0.181242
Internal energy at 0 K (Hartree): -424.197384
Internal energy at 298.15 K (Hartree): -424.188403
Enthalpy at 298.15 K (Hartree): -424.187458
Free energy at 298.15 K (Hartree): -424.230539
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -1968.8383529141
Atomization energy at 298.15 K (kcal/mol): -1981.866694772
Atomization enthalpy at 298.15 K (kcal/mol): -1993.720967291
Atomization free energy at 298.15 K (kcal/mol): -1826.7615301881