Molecule SMILES: CC12C=CCC1CC=C2
Rotational constants A, B, C (GHz): 2.2876, 1.87117, 1.40374
Dipole moment mu (Debye): 0.1921
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1038.7381
Zero-point vibrational energy (Hartree): 0.184541
Internal energy at 0 K (Hartree): -349.985474
Internal energy at 298.15 K (Hartree): -349.97757
Enthalpy at 298.15 K (Hartree): -349.976626
Free energy at 298.15 K (Hartree): -350.017774
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -2109.2146262501
Atomization energy at 298.15 K (kcal/mol): -2122.9200503191
Atomization enthalpy at 298.15 K (kcal/mol): -2134.774950347
Atomization free energy at 298.15 K (kcal/mol): -1967.113330673