Molecule SMILES: COC1(C)C2OC(C)C12
Rotational constants A, B, C (GHz): 2.41448, 1.50588, 1.2573
Dipole moment mu (Debye): 1.3755
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1136.3506
Zero-point vibrational energy (Hartree): 0.180033
Internal energy at 0 K (Hartree): -424.17582
Internal energy at 298.15 K (Hartree): -424.166269
Enthalpy at 298.15 K (Hartree): -424.165325
Free energy at 298.15 K (Hartree): -424.209633
Heat capacity at 298.15 K (cal/mol K): 35.892
Atomization energy at 0 K (kcal/mol): -1955.306748838
Atomization energy at 298.15 K (kcal/mol): -1967.977410566
Atomization enthalpy at 298.15 K (kcal/mol): -1979.832310594
Atomization free energy at 298.15 K (kcal/mol): -1813.642827034