Molecule SMILES: CC1C2CCC1C1CC21
Rotational constants A, B, C (GHz): 2.64044, 1.6795, 1.51719
Dipole moment mu (Debye): 0.103
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1033.9676
Zero-point vibrational energy (Hartree): 0.210086
Internal energy at 0 K (Hartree): -351.162962
Internal energy at 298.15 K (Hartree): -351.155574
Enthalpy at 298.15 K (Hartree): -351.15463
Free energy at 298.15 K (Hartree): -351.194098
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -2220.247323728
Atomization energy at 298.15 K (kcal/mol): -2236.0536479291
Atomization enthalpy at 298.15 K (kcal/mol): -2249.094539967
Atomization free energy at 298.15 K (kcal/mol): -2064.0446459031