Molecule SMILES: COC1C2COC(C)C12
Rotational constants A, B, C (GHz): 2.38841, 1.47501, 1.27745
Dipole moment mu (Debye): 2.1492
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1135.3814
Zero-point vibrational energy (Hartree): 0.182332
Internal energy at 0 K (Hartree): -424.205893
Internal energy at 298.15 K (Hartree): -424.196898
Enthalpy at 298.15 K (Hartree): -424.195954
Free energy at 298.15 K (Hartree): -424.239553
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1974.1778269951
Atomization energy at 298.15 K (kcal/mol): -1987.197383727
Atomization enthalpy at 298.15 K (kcal/mol): -1999.052283755
Atomization free energy at 298.15 K (kcal/mol): -1832.4178963141