Molecule SMILES: CC1CC2(C)CC3C1C23
Rotational constants A, B, C (GHz): 2.72511, 1.57326, 1.33695
Dipole moment mu (Debye): 0.275
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1101.5811
Zero-point vibrational energy (Hartree): 0.207374
Internal energy at 0 K (Hartree): -351.148975
Internal energy at 298.15 K (Hartree): -351.140726
Enthalpy at 298.15 K (Hartree): -351.139781
Free energy at 298.15 K (Hartree): -351.181022
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -2211.4703553451
Atomization energy at 298.15 K (kcal/mol): -2226.7363942971
Atomization enthalpy at 298.15 K (kcal/mol): -2239.776658826
Atomization free energy at 298.15 K (kcal/mol): -2055.839338219