Molecule SMILES: CC1CCCCC2CC12
Rotational constants A, B, C (GHz): 1.97115, 1.74613, 1.1857
Dipole moment mu (Debye): 0.1679
Isotropic polarizability alpha (Bohr^3): 91.39
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1196.4029
Zero-point vibrational energy (Hartree): 0.232338
Internal energy at 0 K (Hartree): -352.363267
Internal energy at 298.15 K (Hartree): -352.35466
Enthalpy at 298.15 K (Hartree): -352.353716
Free energy at 298.15 K (Hartree): -352.3957
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -2345.5978940591
Atomization energy at 298.15 K (kcal/mol): -2362.4163902771
Atomization enthalpy at 298.15 K (kcal/mol): -2376.643274325
Atomization free energy at 298.15 K (kcal/mol): -2176.838133635