Molecule SMILES: COC1(C)CC2OC12C
Rotational constants A, B, C (GHz): 2.47711, 1.40002, 1.28078
Dipole moment mu (Debye): 2.5703
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1145.9546
Zero-point vibrational energy (Hartree): 0.179267
Internal energy at 0 K (Hartree): -424.186098
Internal energy at 298.15 K (Hartree): -424.176395
Enthalpy at 298.15 K (Hartree): -424.175451
Free energy at 298.15 K (Hartree): -424.220052
Heat capacity at 298.15 K (cal/mol K): 36.515
Atomization energy at 0 K (kcal/mol): -1961.7562863401
Atomization energy at 298.15 K (kcal/mol): -1974.3315667001
Atomization enthalpy at 298.15 K (kcal/mol): -1986.186466728
Atomization free energy at 298.15 K (kcal/mol): -1820.1808433051