Molecule SMILES: CCN(C)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.18362, 0.99702, 0.86535
Dipole moment mu (Debye): 3.3262
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1454.4213
Zero-point vibrational energy (Hartree): 0.193295
Internal energy at 0 K (Hartree): -404.370217
Internal energy at 298.15 K (Hartree): -404.359721
Enthalpy at 298.15 K (Hartree): -404.358777
Free energy at 298.15 K (Hartree): -404.407565
Heat capacity at 298.15 K (cal/mol K): 36.997
Atomization energy at 0 K (kcal/mol): -2065.021677416
Atomization energy at 298.15 K (kcal/mol): -2077.987895883
Atomization enthalpy at 298.15 K (kcal/mol): -2090.435791916
Atomization free energy at 298.15 K (kcal/mol): -1918.838435794