Molecule SMILES: OC12CCC3C1CC23
Rotational constants A, B, C (GHz): 3.16821, 2.71754, 1.81272
Dipole moment mu (Debye): 1.4198
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 774.3957
Zero-point vibrational energy (Hartree): 0.156062
Internal energy at 0 K (Hartree): -347.770819
Internal energy at 298.15 K (Hartree): -347.764451
Enthalpy at 298.15 K (Hartree): -347.763507
Free energy at 298.15 K (Hartree): -347.800761
Heat capacity at 298.15 K (cal/mol K): 26.707
Atomization energy at 0 K (kcal/mol): -1742.0314999541
Atomization energy at 298.15 K (kcal/mol): -1754.033864597
Atomization enthalpy at 298.15 K (kcal/mol): -1764.110404119
Atomization free energy at 298.15 K (kcal/mol): -1620.69259466