Molecule SMILES: CC12C=CC3C=CC1C23
Rotational constants A, B, C (GHz): 3.06695, 1.86804, 1.47774
Dipole moment mu (Debye): 0.245
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 948.1881
Zero-point vibrational energy (Hartree): 0.161296
Internal energy at 0 K (Hartree): -348.756204
Internal energy at 298.15 K (Hartree): -348.749202
Enthalpy at 298.15 K (Hartree): -348.748258
Free energy at 298.15 K (Hartree): -348.78697
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1965.6882577341
Atomization energy at 298.15 K (kcal/mol): -1978.1825894331
Atomization enthalpy at 298.15 K (kcal/mol): -1988.851497451
Atomization free energy at 298.15 K (kcal/mol): -1835.9953251231