Molecule SMILES: CC1=C2CCC2C2CC12
Rotational constants A, B, C (GHz): 2.32002, 1.89691, 1.2266
Dipole moment mu (Debye): 0.2438
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1089.7154
Zero-point vibrational energy (Hartree): 0.184112
Internal energy at 0 K (Hartree): -349.93241
Internal energy at 298.15 K (Hartree): -349.924538
Enthalpy at 298.15 K (Hartree): -349.923593
Free energy at 298.15 K (Hartree): -349.96438
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -2075.916488674
Atomization energy at 298.15 K (kcal/mol): -2089.6419930311
Atomization enthalpy at 298.15 K (kcal/mol): -2101.49626555
Atomization free energy at 298.15 K (kcal/mol): -1933.6081151271