Molecule SMILES: Cn1ccc2c1C=CC2
Rotational constants A, B, C (GHz): 3.19192, 1.63473, 1.09593
Dipole moment mu (Debye): 1.6478
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1090.8465
Zero-point vibrational energy (Hartree): 0.149862
Internal energy at 0 K (Hartree): -364.854163
Internal energy at 298.15 K (Hartree): -364.846448
Enthalpy at 298.15 K (Hartree): -364.845504
Free energy at 298.15 K (Hartree): -364.886594
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -1878.554240521
Atomization energy at 298.15 K (kcal/mol): -1889.7119780501
Atomization enthalpy at 298.15 K (kcal/mol): -1899.787890063
Atomization free energy at 298.15 K (kcal/mol): -1756.283484362