Molecule SMILES: C1C2C=CC3C=CC1C23
Rotational constants A, B, C (GHz): 2.59027, 2.31341, 1.54912
Dipole moment mu (Debye): 0.136
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 901.7616
Zero-point vibrational energy (Hartree): 0.163633
Internal energy at 0 K (Hartree): -348.765126
Internal energy at 298.15 K (Hartree): -348.758876
Enthalpy at 298.15 K (Hartree): -348.757932
Free energy at 298.15 K (Hartree): -348.795376
Heat capacity at 298.15 K (cal/mol K): 27.056
Atomization energy at 0 K (kcal/mol): -1971.2868930321
Atomization energy at 298.15 K (kcal/mol): -1984.2531114991
Atomization enthalpy at 298.15 K (kcal/mol): -1994.922019517
Atomization free energy at 298.15 K (kcal/mol): -1841.270165777