Molecule SMILES: CC1CCC2CC1C2
Rotational constants A, B, C (GHz): 3.22522, 1.98849, 1.60572
Dipole moment mu (Debye): 0.0552
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3562
Electronic spatial extent r2 (Bohr^2): 924.1627
Zero-point vibrational energy (Hartree): 0.203822
Internal energy at 0 K (Hartree): -313.078375
Internal energy at 298.15 K (Hartree): -313.071178
Enthalpy at 298.15 K (Hartree): -313.070234
Free energy at 298.15 K (Hartree): -313.109232
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -2071.016270893
Atomization energy at 298.15 K (kcal/mol): -2086.05326906
Atomization enthalpy at 298.15 K (kcal/mol): -2098.501792602
Atomization free energy at 298.15 K (kcal/mol): -1923.7656364621