Molecule SMILES: COC1(COC1)C2CC2
Rotational constants A, B, C (GHz): 2.26127, 1.44123, 1.10785
Dipole moment mu (Debye): 1.147
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1201.8375
Zero-point vibrational energy (Hartree): 0.181471
Internal energy at 0 K (Hartree): -424.173287
Internal energy at 298.15 K (Hartree): -424.163917
Enthalpy at 298.15 K (Hartree): -424.162973
Free energy at 298.15 K (Hartree): -424.208396
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1953.7172685411
Atomization energy at 298.15 K (kcal/mol): -1966.501509398
Atomization enthalpy at 298.15 K (kcal/mol): -1978.356409426
Atomization free energy at 298.15 K (kcal/mol): -1812.8665984011