Molecule SMILES: CCC12OC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.73021, 1.49423, 1.36273
Dipole moment mu (Debye): 1.5389
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1014.3795
Zero-point vibrational energy (Hartree): 0.159662
Internal energy at 0 K (Hartree): -385.814986
Internal energy at 298.15 K (Hartree): -385.80773
Enthalpy at 298.15 K (Hartree): -385.806786
Free energy at 298.15 K (Hartree): -385.846633
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1865.898639009
Atomization energy at 298.15 K (kcal/mol): -1878.232955913
Atomization enthalpy at 298.15 K (kcal/mol): -1888.901863931
Atomization free energy at 298.15 K (kcal/mol): -1736.502518155