Molecule SMILES: CCC12COC3C(O1)C23
Rotational constants A, B, C (GHz): 3.35726, 1.47924, 1.29013
Dipole moment mu (Debye): 2.1922
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1044.4924
Zero-point vibrational energy (Hartree): 0.159535
Internal energy at 0 K (Hartree): -422.981694
Internal energy at 298.15 K (Hartree): -422.974036
Enthalpy at 298.15 K (Hartree): -422.973092
Free energy at 298.15 K (Hartree): -423.013749
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1833.8335566181
Atomization energy at 298.15 K (kcal/mol): -1845.914987395
Atomization enthalpy at 298.15 K (kcal/mol): -1856.5838954131
Atomization free energy at 298.15 K (kcal/mol): -1704.437435764