Molecule SMILES: CC12CCC3C1CC23
Rotational constants A, B, C (GHz): 3.05653, 2.6705, 1.76585
Dipole moment mu (Debye): 0.1524
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.374
Electronic spatial extent r2 (Bohr^2): 823.6563
Zero-point vibrational energy (Hartree): 0.179529
Internal energy at 0 K (Hartree): -311.843498
Internal energy at 298.15 K (Hartree): -311.836832
Enthalpy at 298.15 K (Hartree): -311.835888
Free energy at 298.15 K (Hartree): -311.873733
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1923.971459414
Atomization energy at 298.15 K (kcal/mol): -1937.5645593721
Atomization enthalpy at 298.15 K (kcal/mol): -1948.827090904
Atomization free energy at 298.15 K (kcal/mol): -1789.7014761571