Molecule SMILES: C1C2C3C4C=CC(C13)C24
Rotational constants A, B, C (GHz): 3.66875, 1.96751, 1.71188
Dipole moment mu (Debye): 0.2588
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 853.8041
Zero-point vibrational energy (Hartree): 0.164106
Internal energy at 0 K (Hartree): -348.729045
Internal energy at 298.15 K (Hartree): -348.723448
Enthalpy at 298.15 K (Hartree): -348.722504
Free energy at 298.15 K (Hartree): -348.758506
Heat capacity at 298.15 K (cal/mol K): 25.674
Atomization energy at 0 K (kcal/mol): -1948.645740803
Atomization energy at 298.15 K (kcal/mol): -1962.0217226471
Atomization enthalpy at 298.15 K (kcal/mol): -1972.690630665
Atomization free energy at 298.15 K (kcal/mol): -1818.1339089471