Molecule SMILES: CC12C3OC4C(C14)C23
Rotational constants A, B, C (GHz): 4.04786, 2.34398, 2.10213
Dipole moment mu (Debye): 1.405
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 719.5694
Zero-point vibrational energy (Hartree): 0.131719
Internal energy at 0 K (Hartree): -346.548709
Internal energy at 298.15 K (Hartree): -346.542761
Enthalpy at 298.15 K (Hartree): -346.541817
Free energy at 298.15 K (Hartree): -346.578378
Heat capacity at 298.15 K (cal/mol K): 24.606
Atomization energy at 0 K (kcal/mol): -1602.998095878
Atomization energy at 298.15 K (kcal/mol): -1613.486908813
Atomization enthalpy at 298.15 K (kcal/mol): -1622.377456325
Atomization free energy at 298.15 K (kcal/mol): -1494.858842399