Molecule SMILES: CN(C)CC(=O)C1CN1
Rotational constants A, B, C (GHz): 3.06275, 0.91538, 0.87355
Dipole moment mu (Debye): 2.712
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1468.8061
Zero-point vibrational energy (Hartree): 0.181472
Internal energy at 0 K (Hartree): -420.379919
Internal energy at 298.15 K (Hartree): -420.369914
Enthalpy at 298.15 K (Hartree): -420.36897
Free energy at 298.15 K (Hartree): -420.415694
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -1922.50559839
Atomization energy at 298.15 K (kcal/mol): -1934.890743523
Atomization enthalpy at 298.15 K (kcal/mol): -1946.745643551
Atomization free energy at 298.15 K (kcal/mol): -1781.712659078