Molecule SMILES: C1C2CC3C=CC1C3C2
Rotational constants A, B, C (GHz): 2.7892, 2.01921, 1.74153
Dipole moment mu (Debye): 0.2173
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 903.9625
Zero-point vibrational energy (Hartree): 0.18856
Internal energy at 0 K (Hartree): -349.988939
Internal energy at 298.15 K (Hartree): -349.982782
Enthalpy at 298.15 K (Hartree): -349.981838
Free energy at 298.15 K (Hartree): -350.018918
Heat capacity at 298.15 K (cal/mol K): 27.769
Atomization energy at 0 K (kcal/mol): -2111.3889449351
Atomization energy at 298.15 K (kcal/mol): -2126.1906272271
Atomization enthalpy at 298.15 K (kcal/mol): -2138.045527255
Atomization free energy at 298.15 K (kcal/mol): -1967.831200969