Molecule SMILES: OC1CC2CCC12
Rotational constants A, B, C (GHz): 4.63868, 2.52217, 2.06115
Dipole moment mu (Debye): 1.3256
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 689.8311
Zero-point vibrational energy (Hartree): 0.149584
Internal energy at 0 K (Hartree): -309.687401
Internal energy at 298.15 K (Hartree): -309.680887
Enthalpy at 298.15 K (Hartree): -309.679943
Free energy at 298.15 K (Hartree): -309.717694
Heat capacity at 298.15 K (cal/mol K): 25.295
Atomization energy at 0 K (kcal/mol): -1593.53400514
Atomization energy at 298.15 K (kcal/mol): -1604.555573216
Atomization enthalpy at 298.15 K (kcal/mol): -1614.039744242
Atomization free energy at 298.15 K (kcal/mol): -1481.54247391