Molecule SMILES: CC1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.55679, 1.69356, 1.32564
Dipole moment mu (Debye): 0.2033
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1020.0188
Zero-point vibrational energy (Hartree): 0.203015
Internal energy at 0 K (Hartree): -313.082677
Internal energy at 298.15 K (Hartree): -313.074982
Enthalpy at 298.15 K (Hartree): -313.074038
Free energy at 298.15 K (Hartree): -313.114231
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -2073.715814611
Atomization energy at 298.15 K (kcal/mol): -2088.440313296
Atomization enthalpy at 298.15 K (kcal/mol): -2100.888836838
Atomization free energy at 298.15 K (kcal/mol): -1926.9025539531