Molecule SMILES: CCN1CC1C(C)(C)C
Rotational constants A, B, C (GHz): 2.80459, 0.97241, 0.89945
Dipole moment mu (Debye): 1.1572
Isotropic polarizability alpha (Bohr^3): 93.79
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1516.8943
Zero-point vibrational energy (Hartree): 0.238055
Internal energy at 0 K (Hartree): -369.589335
Internal energy at 298.15 K (Hartree): -369.578146
Enthalpy at 298.15 K (Hartree): -369.577202
Free energy at 298.15 K (Hartree): -369.62547
Heat capacity at 298.15 K (cal/mol K): 42.205
Atomization energy at 0 K (kcal/mol): -2338.510807413
Atomization energy at 298.15 K (kcal/mol): -2354.5970006281
Atomization enthalpy at 298.15 K (kcal/mol): -2369.416880681
Atomization free energy at 298.15 K (kcal/mol): -2165.080497502