Molecule SMILES: CCN1CC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.4695, 1.21038, 1.01683
Dipole moment mu (Debye): 2.5899
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1311.3094
Zero-point vibrational energy (Hartree): 0.190998
Internal energy at 0 K (Hartree): -404.352663
Internal energy at 298.15 K (Hartree): -404.342289
Enthalpy at 298.15 K (Hartree): -404.341345
Free energy at 298.15 K (Hartree): -404.387725
Heat capacity at 298.15 K (cal/mol K): 38.132
Atomization energy at 0 K (kcal/mol): -2054.00638443
Atomization energy at 298.15 K (kcal/mol): -2067.049158995
Atomization enthalpy at 298.15 K (kcal/mol): -2079.497055028
Atomization free energy at 298.15 K (kcal/mol): -1906.388657234