Molecule SMILES: CC1CC23CC4C2CC134
Rotational constants A, B, C (GHz): 2.93316, 1.69111, 1.51434
Dipole moment mu (Debye): 0.4326
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 998.6301
Zero-point vibrational energy (Hartree): 0.183055
Internal energy at 0 K (Hartree): -349.817291
Internal energy at 298.15 K (Hartree): -349.809837
Enthalpy at 298.15 K (Hartree): -349.808893
Free energy at 298.15 K (Hartree): -349.848543
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -2003.6782801031
Atomization energy at 298.15 K (kcal/mol): -2017.6660832221
Atomization enthalpy at 298.15 K (kcal/mol): -2029.52098325
Atomization free energy at 298.15 K (kcal/mol): -1860.9193550941