Molecule SMILES: C1C2C=CC=CC=CC12
Rotational constants A, B, C (GHz): 2.26367, 1.94022, 1.31604
Dipole moment mu (Debye): 0.4877
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1027.4627
Zero-point vibrational energy (Hartree): 0.161989
Internal energy at 0 K (Hartree): -348.742637
Internal energy at 298.15 K (Hartree): -348.735187
Enthalpy at 298.15 K (Hartree): -348.734243
Free energy at 298.15 K (Hartree): -348.774126
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1957.174843131
Atomization energy at 298.15 K (kcal/mol): -1969.3880507981
Atomization enthalpy at 298.15 K (kcal/mol): -1980.056958816
Atomization free energy at 298.15 K (kcal/mol): -1827.9355995271