Molecule SMILES: CC1CC11CC2CCC12
Rotational constants A, B, C (GHz): 2.97081, 1.21847, 1.19398
Dipole moment mu (Debye): 0.0797
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1219.2266
Zero-point vibrational energy (Hartree): 0.206326
Internal energy at 0 K (Hartree): -351.120495
Internal energy at 298.15 K (Hartree): -351.111788
Enthalpy at 298.15 K (Hartree): -351.110844
Free energy at 298.15 K (Hartree): -351.154134
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -2193.598899025
Atomization energy at 298.15 K (kcal/mol): -2208.5775388551
Atomization enthalpy at 298.15 K (kcal/mol): -2221.618430893
Atomization free energy at 298.15 K (kcal/mol): -2038.9668762271