Molecule SMILES: CC1=C2C=CC3C(C1)C23
Rotational constants A, B, C (GHz): 2.77371, 1.97678, 1.39525
Dipole moment mu (Debye): 0.7014
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 971.6397
Zero-point vibrational energy (Hartree): 0.160398
Internal energy at 0 K (Hartree): -348.698707
Internal energy at 298.15 K (Hartree): -348.691388
Enthalpy at 298.15 K (Hartree): -348.690443
Free energy at 298.15 K (Hartree): -348.730081
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1929.6083727611
Atomization energy at 298.15 K (kcal/mol): -1941.9037841071
Atomization enthalpy at 298.15 K (kcal/mol): -1952.572064616
Atomization free energy at 298.15 K (kcal/mol): -1800.296965622