Molecule SMILES: OC1C2C3C4=CCC13C24
Rotational constants A, B, C (GHz): 3.65328, 1.66873, 1.42042
Dipole moment mu (Debye): 0.8087
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 921.5134
Zero-point vibrational energy (Hartree): 0.135485
Internal energy at 0 K (Hartree): -384.532543
Internal energy at 298.15 K (Hartree): -384.525501
Enthalpy at 298.15 K (Hartree): -384.524557
Free energy at 298.15 K (Hartree): -384.563401
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1689.005734436
Atomization energy at 298.15 K (kcal/mol): -1699.6972327781
Atomization enthalpy at 298.15 K (kcal/mol): -1709.180148786
Atomization free energy at 298.15 K (kcal/mol): -1572.4854707531