Molecule SMILES: C1C=CC2C3C=CC1C23
Rotational constants A, B, C (GHz): 2.65647, 2.09626, 1.65432
Dipole moment mu (Debye): 0.284
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 899.3718
Zero-point vibrational energy (Hartree): 0.163393
Internal energy at 0 K (Hartree): -348.764675
Internal energy at 298.15 K (Hartree): -348.758262
Enthalpy at 298.15 K (Hartree): -348.757318
Free energy at 298.15 K (Hartree): -348.794969
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1971.0038864731
Atomization energy at 298.15 K (kcal/mol): -1983.8678209731
Atomization enthalpy at 298.15 K (kcal/mol): -1994.536728991
Atomization free energy at 298.15 K (kcal/mol): -1841.014769614