Molecule SMILES: CCC12C3C4C(C13)C24O
Rotational constants A, B, C (GHz): 3.03436, 1.45534, 1.16773
Dipole moment mu (Debye): 1.3633
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1109.9748
Zero-point vibrational energy (Hartree): 0.157698
Internal energy at 0 K (Hartree): -385.777785
Internal energy at 298.15 K (Hartree): -385.769533
Enthalpy at 298.15 K (Hartree): -385.768589
Free energy at 298.15 K (Hartree): -385.81049
Heat capacity at 298.15 K (cal/mol K): 32.477
Atomization energy at 0 K (kcal/mol): -1842.5546767001
Atomization energy at 298.15 K (kcal/mol): -1854.2639946401
Atomization enthalpy at 298.15 K (kcal/mol): -1864.932902658
Atomization free energy at 298.15 K (kcal/mol): -1713.8224603681