Molecule SMILES: COC1(C)CC11COC1
Rotational constants A, B, C (GHz): 3.04573, 1.15594, 1.01916
Dipole moment mu (Debye): 2.8531
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1271.1099
Zero-point vibrational energy (Hartree): 0.180175
Internal energy at 0 K (Hartree): -424.176259
Internal energy at 298.15 K (Hartree): -424.166581
Enthalpy at 298.15 K (Hartree): -424.165637
Free energy at 298.15 K (Hartree): -424.210747
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -1955.5822252891
Atomization energy at 298.15 K (kcal/mol): -1968.173193374
Atomization enthalpy at 298.15 K (kcal/mol): -1980.028093402
Atomization free energy at 298.15 K (kcal/mol): -1814.3418720601