Molecule SMILES: C1CC11CCC2CC12
Rotational constants A, B, C (GHz): 3.71296, 1.89481, 1.58109
Dipole moment mu (Debye): 0.1893
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 897.3689
Zero-point vibrational energy (Hartree): 0.179639
Internal energy at 0 K (Hartree): -311.85957
Internal energy at 298.15 K (Hartree): -311.852681
Enthalpy at 298.15 K (Hartree): -311.851737
Free energy at 298.15 K (Hartree): -311.890231
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1934.056784062
Atomization energy at 298.15 K (kcal/mol): -1947.5099495131
Atomization enthalpy at 298.15 K (kcal/mol): -1958.772481045
Atomization free energy at 298.15 K (kcal/mol): -1800.0541196391