Molecule SMILES: COC1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.49613, 1.36223, 1.29135
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1064.3789
Zero-point vibrational energy (Hartree): 0.160059
Internal energy at 0 K (Hartree): -422.974906
Internal energy at 298.15 K (Hartree): -422.967348
Enthalpy at 298.15 K (Hartree): -422.966404
Free energy at 298.15 K (Hartree): -423.007077
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1829.574025526
Atomization energy at 298.15 K (kcal/mol): -1841.7182072031
Atomization enthalpy at 298.15 K (kcal/mol): -1852.387115221
Atomization free energy at 298.15 K (kcal/mol): -1700.2506957161