Molecule SMILES: C1C2C3C=CC=CC2C13
Rotational constants A, B, C (GHz): 3.30515, 1.73411, 1.30989
Dipole moment mu (Debye): 0.4126
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 994.7342
Zero-point vibrational energy (Hartree): 0.163658
Internal energy at 0 K (Hartree): -348.714677
Internal energy at 298.15 K (Hartree): -348.708239
Enthalpy at 298.15 K (Hartree): -348.707295
Free energy at 298.15 K (Hartree): -348.745143
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1939.629691491
Atomization energy at 298.15 K (kcal/mol): -1952.4779382661
Atomization enthalpy at 298.15 K (kcal/mol): -1963.146846284
Atomization free energy at 298.15 K (kcal/mol): -1809.74850618