Molecule SMILES: CC1OC2C3C(O)C3C12
Rotational constants A, B, C (GHz): 2.50877, 1.83833, 1.51316
Dipole moment mu (Debye): 2.6562
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 962.3124
Zero-point vibrational energy (Hartree): 0.160305
Internal energy at 0 K (Hartree): -422.959089
Internal energy at 298.15 K (Hartree): -422.95165
Enthalpy at 298.15 K (Hartree): -422.950706
Free energy at 298.15 K (Hartree): -422.990515
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1819.6487156731
Atomization energy at 298.15 K (kcal/mol): -1831.867570921
Atomization enthalpy at 298.15 K (kcal/mol): -1842.5364789391
Atomization free energy at 298.15 K (kcal/mol): -1689.857891658