Molecule SMILES: CCN(C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.39207, 0.9808, 0.85121
Dipole moment mu (Debye): 3.8386
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1439.9275
Zero-point vibrational energy (Hartree): 0.182452
Internal energy at 0 K (Hartree): -420.41149
Internal energy at 298.15 K (Hartree): -420.401302
Enthalpy at 298.15 K (Hartree): -420.400358
Free energy at 298.15 K (Hartree): -420.447855
Heat capacity at 298.15 K (cal/mol K): 35.828
Atomization energy at 0 K (kcal/mol): -1942.3166850291
Atomization energy at 298.15 K (kcal/mol): -1954.586996015
Atomization enthalpy at 298.15 K (kcal/mol): -1966.441896043
Atomization free energy at 298.15 K (kcal/mol): -1801.893976027