Molecule SMILES: CC1=CC=CC=CC=C1
Rotational constants A, B, C (GHz): 2.54317, 1.54257, 1.09326
Dipole moment mu (Debye): 0.2953
Isotropic polarizability alpha (Bohr^3): 93.37
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1160.0844
Zero-point vibrational energy (Hartree): 0.159998
Internal energy at 0 K (Hartree): -348.768427
Internal energy at 298.15 K (Hartree): -348.760149
Enthalpy at 298.15 K (Hartree): -348.759205
Free energy at 298.15 K (Hartree): -348.800842
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1973.358300241
Atomization energy at 298.15 K (kcal/mol): -1985.0519304561
Atomization enthalpy at 298.15 K (kcal/mol): -1995.720838474
Atomization free energy at 298.15 K (kcal/mol): -1844.700129971