Molecule SMILES: CCC1CCCC1CC
Rotational constants A, B, C (GHz): 2.04651, 1.16761, 0.80664
Dipole moment mu (Debye): 0.0759
Isotropic polarizability alpha (Bohr^3): 95.81
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3725
Electronic spatial extent r2 (Bohr^2): 1574.2529
Zero-point vibrational energy (Hartree): 0.253368
Internal energy at 0 K (Hartree): -353.584994
Internal energy at 298.15 K (Hartree): -353.574578
Enthalpy at 298.15 K (Hartree): -353.573634
Free energy at 298.15 K (Hartree): -353.620919
Heat capacity at 298.15 K (cal/mol K): 39.485
Atomization energy at 0 K (kcal/mol): -2484.390962188
Atomization energy at 298.15 K (kcal/mol): -2501.8514001131
Atomization enthalpy at 298.15 K (kcal/mol): -2517.264276171
Atomization free energy at 298.15 K (kcal/mol): -2304.4515014201