Molecule SMILES: O=C1CCC2CCC12
Rotational constants A, B, C (GHz): 3.16383, 2.18627, 1.54362
Dipole moment mu (Debye): 2.9172
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 860.8032
Zero-point vibrational energy (Hartree): 0.155638
Internal energy at 0 K (Hartree): -347.829227
Internal energy at 298.15 K (Hartree): -347.822261
Enthalpy at 298.15 K (Hartree): -347.821317
Free energy at 298.15 K (Hartree): -347.860972
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1778.683045626
Atomization energy at 298.15 K (kcal/mol): -1790.310159887
Atomization enthalpy at 298.15 K (kcal/mol): -1800.386699409
Atomization free energy at 298.15 K (kcal/mol): -1658.475539059