Molecule SMILES: C1C2CC3COC(C3)C12
Rotational constants A, B, C (GHz): 2.55192, 1.91805, 1.64498
Dipole moment mu (Debye): 1.6168
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 945.5473
Zero-point vibrational energy (Hartree): 0.187148
Internal energy at 0 K (Hartree): -387.096412
Internal energy at 298.15 K (Hartree): -387.089583
Enthalpy at 298.15 K (Hartree): -387.088638
Free energy at 298.15 K (Hartree): -387.127249
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -2042.153366929
Atomization energy at 298.15 K (kcal/mol): -2056.5327356641
Atomization enthalpy at 298.15 K (kcal/mol): -2068.387008183
Atomization free energy at 298.15 K (kcal/mol): -1898.8780020131