Molecule SMILES: C1C2=CC3C=C1C1C3C21
Rotational constants A, B, C (GHz): 2.80111, 2.60263, 2.34788
Dipole moment mu (Debye): 0.0665
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.1095
HOMO-LUMO gap (Hartree): 0.0841
Electronic spatial extent r2 (Bohr^2): 733.3117
Zero-point vibrational energy (Hartree): 0.138261
Internal energy at 0 K (Hartree): -347.369382
Internal energy at 298.15 K (Hartree): -347.363676
Enthalpy at 298.15 K (Hartree): -347.362731
Free energy at 298.15 K (Hartree): -347.39877
Heat capacity at 298.15 K (cal/mol K): 25.657
Atomization energy at 0 K (kcal/mol): -1723.29659125
Atomization energy at 298.15 K (kcal/mol): -1734.8270691251
Atomization enthalpy at 298.15 K (kcal/mol): -1744.309357624
Atomization free energy at 298.15 K (kcal/mol): -1606.1099130091