Molecule SMILES: C1C2C3C=C4C=CC13C24
Rotational constants A, B, C (GHz): 2.71706, 2.45308, 1.52606
Dipole moment mu (Debye): 1.1275
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1198
Electronic spatial extent r2 (Bohr^2): 864.5242
Zero-point vibrational energy (Hartree): 0.138164
Internal energy at 0 K (Hartree): -347.475969
Internal energy at 298.15 K (Hartree): -347.46972
Enthalpy at 298.15 K (Hartree): -347.468776
Free energy at 298.15 K (Hartree): -347.506106
Heat capacity at 298.15 K (cal/mol K): 26.602
Atomization energy at 0 K (kcal/mol): -1790.1808930331
Atomization energy at 298.15 K (kcal/mol): -1801.3706335211
Atomization enthalpy at 298.15 K (kcal/mol): -1810.853549529
Atomization free energy at 298.15 K (kcal/mol): -1673.464219033