Molecule SMILES: OC12COC3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.61902, 2.3454, 1.61112
Dipole moment mu (Debye): 0.9761
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 849.1724
Zero-point vibrational energy (Hartree): 0.137686
Internal energy at 0 K (Hartree): -421.77047
Internal energy at 298.15 K (Hartree): -421.764038
Enthalpy at 298.15 K (Hartree): -421.763094
Free energy at 298.15 K (Hartree): -421.8008
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1701.631215516
Atomization energy at 298.15 K (kcal/mol): -1712.704866839
Atomization enthalpy at 298.15 K (kcal/mol): -1722.187782847
Atomization free energy at 298.15 K (kcal/mol): -1584.523603409