Molecule SMILES: C1C2C=CC1C=CC=C2
Rotational constants A, B, C (GHz): 2.43187, 2.13629, 1.55104
Dipole moment mu (Debye): 0.194
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 931.8563
Zero-point vibrational energy (Hartree): 0.163664
Internal energy at 0 K (Hartree): -348.775366
Internal energy at 298.15 K (Hartree): -348.7687
Enthalpy at 298.15 K (Hartree): -348.767755
Free energy at 298.15 K (Hartree): -348.805903
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1977.7125851921
Atomization energy at 298.15 K (kcal/mol): -1990.4177599151
Atomization enthalpy at 298.15 K (kcal/mol): -2001.086040424
Atomization free energy at 298.15 K (kcal/mol): -1847.8759530201