Molecule SMILES: COC1C(C)C2OC12C
Rotational constants A, B, C (GHz): 2.20776, 1.55762, 1.07228
Dipole moment mu (Debye): 2.5945
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1216.2032
Zero-point vibrational energy (Hartree): 0.179716
Internal energy at 0 K (Hartree): -424.185776
Internal energy at 298.15 K (Hartree): -424.175929
Enthalpy at 298.15 K (Hartree): -424.174985
Free energy at 298.15 K (Hartree): -424.220271
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -1961.554228442
Atomization energy at 298.15 K (kcal/mol): -1974.0391475061
Atomization enthalpy at 298.15 K (kcal/mol): -1985.894047534
Atomization free energy at 298.15 K (kcal/mol): -1820.3182677761