Molecule SMILES: CCC1CC=C(CC)C1
Rotational constants A, B, C (GHz): 3.92904, 0.78659, 0.70403
Dipole moment mu (Debye): 0.2399
Isotropic polarizability alpha (Bohr^3): 95.83
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1748.5089
Zero-point vibrational energy (Hartree): 0.229142
Internal energy at 0 K (Hartree): -352.38788
Internal energy at 298.15 K (Hartree): -352.377685
Enthalpy at 298.15 K (Hartree): -352.376741
Free energy at 298.15 K (Hartree): -352.423373
Heat capacity at 298.15 K (cal/mol K): 38.2
Atomization energy at 0 K (kcal/mol): -2361.042773076
Atomization energy at 298.15 K (kcal/mol): -2376.8647850021
Atomization enthalpy at 298.15 K (kcal/mol): -2391.09166905
Atomization free energy at 298.15 K (kcal/mol): -2194.2031901921