Molecule SMILES: CC1=CC2CC2C=CC1
Rotational constants A, B, C (GHz): 2.68481, 1.49051, 1.11073
Dipole moment mu (Debye): 0.2022
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1174.474
Zero-point vibrational energy (Hartree): 0.184287
Internal energy at 0 K (Hartree): -349.953095
Internal energy at 298.15 K (Hartree): -349.944759
Enthalpy at 298.15 K (Hartree): -349.943815
Free energy at 298.15 K (Hartree): -349.986038
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -2088.8965123391
Atomization energy at 298.15 K (kcal/mol): -2102.3308525201
Atomization enthalpy at 298.15 K (kcal/mol): -2114.185752548
Atomization free energy at 298.15 K (kcal/mol): -1947.1987050491