Molecule SMILES: OC1C2OC3C2CCC13
Rotational constants A, B, C (GHz): 2.84434, 1.84285, 1.50429
Dipole moment mu (Debye): 2.4064
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 934.3857
Zero-point vibrational energy (Hartree): 0.163142
Internal energy at 0 K (Hartree): -423.014256
Internal energy at 298.15 K (Hartree): -423.007724
Enthalpy at 298.15 K (Hartree): -423.00678
Free energy at 298.15 K (Hartree): -423.044817
Heat capacity at 298.15 K (cal/mol K): 27.991
Atomization energy at 0 K (kcal/mol): -1854.266504676
Atomization energy at 298.15 K (kcal/mol): -1867.054510587
Atomization enthalpy at 298.15 K (kcal/mol): -1877.723418605
Atomization free energy at 298.15 K (kcal/mol): -1723.932885376