Molecule SMILES: C1C=CC=CC=CC=C1
Rotational constants A, B, C (GHz): 2.10233, 1.86008, 1.14074
Dipole moment mu (Debye): 0.2553
Isotropic polarizability alpha (Bohr^3): 92.67
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1113.1132
Zero-point vibrational energy (Hartree): 0.161094
Internal energy at 0 K (Hartree): -348.748209
Internal energy at 298.15 K (Hartree): -348.740149
Enthalpy at 298.15 K (Hartree): -348.739204
Free energy at 298.15 K (Hartree): -348.781197
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1960.671323279
Atomization energy at 298.15 K (kcal/mol): -1972.501750456
Atomization enthalpy at 298.15 K (kcal/mol): -1983.170030965
Atomization free energy at 298.15 K (kcal/mol): -1832.3727156661