Molecule SMILES: CC12CCCC3C(O1)C23
Rotational constants A, B, C (GHz): 2.64445, 1.86892, 1.41473
Dipole moment mu (Debye): 1.4976
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1007.5375
Zero-point vibrational energy (Hartree): 0.184558
Internal energy at 0 K (Hartree): -387.075386
Internal energy at 298.15 K (Hartree): -387.067859
Enthalpy at 298.15 K (Hartree): -387.066915
Free energy at 298.15 K (Hartree): -387.106697
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -2028.959362695
Atomization energy at 298.15 K (kcal/mol): -2042.9007301481
Atomization enthalpy at 298.15 K (kcal/mol): -2054.755630176
Atomization free energy at 298.15 K (kcal/mol): -1885.9814370451