Molecule SMILES: CC1CC2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.22316, 1.48643, 1.45402
Dipole moment mu (Debye): 0.092
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3652
Electronic spatial extent r2 (Bohr^2): 1055.6753
Zero-point vibrational energy (Hartree): 0.210377
Internal energy at 0 K (Hartree): -351.165089
Internal energy at 298.15 K (Hartree): -351.157942
Enthalpy at 298.15 K (Hartree): -351.156998
Free energy at 298.15 K (Hartree): -351.196126
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -2221.5820353711
Atomization energy at 298.15 K (kcal/mol): -2237.5395892411
Atomization enthalpy at 298.15 K (kcal/mol): -2250.580481279
Atomization free energy at 298.15 K (kcal/mol): -2065.3172341551