Molecule SMILES: CCN1CC1(C)C1CO1
Rotational constants A, B, C (GHz): 3.61358, 0.89132, 0.87362
Dipole moment mu (Debye): 2.1724
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1478.0454
Zero-point vibrational energy (Hartree): 0.191942
Internal energy at 0 K (Hartree): -404.298735
Internal energy at 298.15 K (Hartree): -404.288713
Enthalpy at 298.15 K (Hartree): -404.287769
Free energy at 298.15 K (Hartree): -404.334139
Heat capacity at 298.15 K (cal/mol K): 36.812
Atomization energy at 0 K (kcal/mol): -2020.1660790781
Atomization energy at 298.15 K (kcal/mol): -2033.429736811
Atomization enthalpy at 298.15 K (kcal/mol): -2045.877632844
Atomization free energy at 298.15 K (kcal/mol): -1872.76295996