Molecule SMILES: CC1CN(C)C(=O)N1C
Rotational constants A, B, C (GHz): 2.2629, 1.62579, 1.06147
Dipole moment mu (Debye): 3.7167
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1202.9728
Zero-point vibrational energy (Hartree): 0.182995
Internal energy at 0 K (Hartree): -420.466178
Internal energy at 298.15 K (Hartree): -420.456359
Enthalpy at 298.15 K (Hartree): -420.455415
Free energy at 298.15 K (Hartree): -420.500778
Heat capacity at 298.15 K (cal/mol K): 35.288
Atomization energy at 0 K (kcal/mol): -1976.6338972211
Atomization energy at 298.15 K (kcal/mol): -1989.1357590281
Atomization enthalpy at 298.15 K (kcal/mol): -2000.990659056
Atomization free energy at 298.15 K (kcal/mol): -1835.1036348341