Molecule SMILES: CCCC1CC2CC2C1
Rotational constants A, B, C (GHz): 4.43199, 0.76587, 0.71532
Dipole moment mu (Debye): 0.2777
Isotropic polarizability alpha (Bohr^3): 92.52
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1717.6698
Zero-point vibrational energy (Hartree): 0.230465
Internal energy at 0 K (Hartree): -352.365505
Internal energy at 298.15 K (Hartree): -352.356091
Enthalpy at 298.15 K (Hartree): -352.355146
Free energy at 298.15 K (Hartree): -352.400219
Heat capacity at 298.15 K (cal/mol K): 36.342
Atomization energy at 0 K (kcal/mol): -2347.002259201
Atomization energy at 298.15 K (kcal/mol): -2363.3143556561
Atomization enthalpy at 298.15 K (kcal/mol): -2377.540612195
Atomization free energy at 298.15 K (kcal/mol): -2179.673846806