Molecule SMILES: CC1=CC=CC=CC1
Rotational constants A, B, C (GHz): 3.51935, 1.93049, 1.3692
Dipole moment mu (Debye): 0.6512
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 936.0425
Zero-point vibrational energy (Hartree): 0.155454
Internal energy at 0 K (Hartree): -310.697128
Internal energy at 298.15 K (Hartree): -310.689844
Enthalpy at 298.15 K (Hartree): -310.6889
Free energy at 298.15 K (Hartree): -310.728224
Heat capacity at 298.15 K (cal/mol K): 28.644
Atomization energy at 0 K (kcal/mol): -1832.4655869981
Atomization energy at 298.15 K (kcal/mol): -1843.8937809061
Atomization enthalpy at 298.15 K (kcal/mol): -1853.970320428
Atomization free energy at 298.15 K (kcal/mol): -1712.1068507621