Molecule SMILES: O1C2C3C4C=CC(C13)C24
Rotational constants A, B, C (GHz): 3.77698, 1.9934, 1.73419
Dipole moment mu (Debye): 1.639
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 812.3361
Zero-point vibrational energy (Hartree): 0.140043
Internal energy at 0 K (Hartree): -384.648724
Internal energy at 298.15 K (Hartree): -384.643347
Enthalpy at 298.15 K (Hartree): -384.642402
Free energy at 298.15 K (Hartree): -384.678085
Heat capacity at 298.15 K (cal/mol K): 24.269
Atomization energy at 0 K (kcal/mol): -1761.9103575651
Atomization energy at 298.15 K (kcal/mol): -1773.6466583921
Atomization enthalpy at 298.15 K (kcal/mol): -1783.128946891
Atomization free energy at 298.15 K (kcal/mol): -1644.4507129091