Molecule SMILES: O1C2C3C4C=CC13C24
Rotational constants A, B, C (GHz): 4.855, 2.66826, 2.17774
Dipole moment mu (Debye): 1.9493
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 637.7608
Zero-point vibrational energy (Hartree): 0.107967
Internal energy at 0 K (Hartree): -345.25976
Internal energy at 298.15 K (Hartree): -345.254705
Enthalpy at 298.15 K (Hartree): -345.253761
Free energy at 298.15 K (Hartree): -345.288426
Heat capacity at 298.15 K (cal/mol K): 22.041
Atomization energy at 0 K (kcal/mol): -1422.0226177511
Atomization energy at 298.15 K (kcal/mol): -1431.2946907351
Atomization enthalpy at 298.15 K (kcal/mol): -1438.999246237
Atomization free energy at 298.15 K (kcal/mol): -1326.624934517