Molecule SMILES: CC1CC1(C)N1CC1
Rotational constants A, B, C (GHz): 3.88859, 1.36262, 1.33209
Dipole moment mu (Debye): 1.0469
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1070.6883
Zero-point vibrational energy (Hartree): 0.18755
Internal energy at 0 K (Hartree): -329.083471
Internal energy at 298.15 K (Hartree): -329.074622
Enthalpy at 298.15 K (Hartree): -329.073677
Free energy at 298.15 K (Hartree): -329.116771
Heat capacity at 298.15 K (cal/mol K): 33.608
Atomization energy at 0 K (kcal/mol): -1925.609885413
Atomization energy at 298.15 K (kcal/mol): -1938.721058459
Atomization enthalpy at 298.15 K (kcal/mol): -1950.575958487
Atomization free energy at 298.15 K (kcal/mol): -1786.2696294361