Molecule SMILES: CC1=C2C=CCC2CC1
Rotational constants A, B, C (GHz): 2.73627, 1.56187, 1.04683
Dipole moment mu (Debye): 0.1277
Isotropic polarizability alpha (Bohr^3): 95.17
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1186.7544
Zero-point vibrational energy (Hartree): 0.184787
Internal energy at 0 K (Hartree): -349.992123
Internal energy at 298.15 K (Hartree): -349.984125
Enthalpy at 298.15 K (Hartree): -349.98318
Free energy at 298.15 K (Hartree): -350.024346
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -2113.386933591
Atomization energy at 298.15 K (kcal/mol): -2127.0333718141
Atomization enthalpy at 298.15 K (kcal/mol): -2138.887644333
Atomization free energy at 298.15 K (kcal/mol): -1971.237319821