Molecule SMILES: CC1CC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.61457, 1.68881, 1.66771
Dipole moment mu (Debye): 0.3156
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 982.9674
Zero-point vibrational energy (Hartree): 0.185948
Internal energy at 0 K (Hartree): -349.973023
Internal energy at 298.15 K (Hartree): -349.965762
Enthalpy at 298.15 K (Hartree): -349.964818
Free energy at 298.15 K (Hartree): -350.004041
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -2101.4015116911
Atomization energy at 298.15 K (kcal/mol): -2115.5104240471
Atomization enthalpy at 298.15 K (kcal/mol): -2127.365324075
Atomization free energy at 298.15 K (kcal/mol): -1958.495749576