Molecule SMILES: CCC12CC1CCC2
Rotational constants A, B, C (GHz): 3.92334, 1.51316, 1.31422
Dipole moment mu (Debye): 0.172
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1051.9203
Zero-point vibrational energy (Hartree): 0.202259
Internal energy at 0 K (Hartree): -313.084595
Internal energy at 298.15 K (Hartree): -313.076585
Enthalpy at 298.15 K (Hartree): -313.075641
Free energy at 298.15 K (Hartree): -313.116644
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -2074.919376873
Atomization energy at 298.15 K (kcal/mol): -2089.4462102231
Atomization enthalpy at 298.15 K (kcal/mol): -2101.894733765
Atomization free energy at 298.15 K (kcal/mol): -1928.4167331701