Molecule SMILES: CCC1CC2(CC2C)C1
Rotational constants A, B, C (GHz): 3.5943, 0.82991, 0.76584
Dipole moment mu (Debye): 0.1353
Isotropic polarizability alpha (Bohr^3): 94.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1658.0743
Zero-point vibrational energy (Hartree): 0.228068
Internal energy at 0 K (Hartree): -352.344765
Internal energy at 298.15 K (Hartree): -352.334621
Enthalpy at 298.15 K (Hartree): -352.333677
Free energy at 298.15 K (Hartree): -352.380119
Heat capacity at 298.15 K (cal/mol K): 38.546
Atomization energy at 0 K (kcal/mol): -2333.987722541
Atomization energy at 298.15 K (kcal/mol): -2349.8417374261
Atomization enthalpy at 298.15 K (kcal/mol): -2364.068621474
Atomization free energy at 298.15 K (kcal/mol): -2167.060915906