Molecule SMILES: CC1=CCC2CC1C=C2
Rotational constants A, B, C (GHz): 2.73599, 1.67962, 1.37856
Dipole moment mu (Debye): 0.0846
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1044.5594
Zero-point vibrational energy (Hartree): 0.185547
Internal energy at 0 K (Hartree): -349.980765
Internal energy at 298.15 K (Hartree): -349.973267
Enthalpy at 298.15 K (Hartree): -349.972323
Free energy at 298.15 K (Hartree): -350.01217
Heat capacity at 298.15 K (cal/mol K): 31.226
Atomization energy at 0 K (kcal/mol): -2106.2596863691
Atomization energy at 298.15 K (kcal/mol): -2120.2198790921
Atomization enthalpy at 298.15 K (kcal/mol): -2132.07477912
Atomization free energy at 298.15 K (kcal/mol): -1963.5967702371