Molecule SMILES: CC1C=C(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.2472, 1.40477, 0.99278
Dipole moment mu (Debye): 0.32
Isotropic polarizability alpha (Bohr^3): 94.92
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1341.6328
Zero-point vibrational energy (Hartree): 0.228205
Internal energy at 0 K (Hartree): -352.386169
Internal energy at 298.15 K (Hartree): -352.375986
Enthalpy at 298.15 K (Hartree): -352.375042
Free energy at 298.15 K (Hartree): -352.420392
Heat capacity at 298.15 K (cal/mol K): 39.643
Atomization energy at 0 K (kcal/mol): -2359.969105177
Atomization energy at 298.15 K (kcal/mol): -2375.7986472111
Atomization enthalpy at 298.15 K (kcal/mol): -2390.025531259
Atomization free energy at 298.15 K (kcal/mol): -2192.3325858631