Molecule SMILES: C1C2C=CC3C1C=CC23
Rotational constants A, B, C (GHz): 3.39622, 1.83664, 1.80432
Dipole moment mu (Debye): 0.3084
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 864.1094
Zero-point vibrational energy (Hartree): 0.16425
Internal energy at 0 K (Hartree): -348.759859
Internal energy at 298.15 K (Hartree): -348.753995
Enthalpy at 298.15 K (Hartree): -348.75305
Free energy at 298.15 K (Hartree): -348.789506
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1967.981803129
Atomization energy at 298.15 K (kcal/mol): -1981.19024007
Atomization enthalpy at 298.15 K (kcal/mol): -1991.858520579
Atomization free energy at 298.15 K (kcal/mol): -1837.5866879471