Molecule SMILES: CCN(CC(=O)N)C=O
Rotational constants A, B, C (GHz): 2.03895, 1.328, 0.88746
Dipole moment mu (Debye): 2.5158
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1329.7776
Zero-point vibrational energy (Hartree): 0.158995
Internal energy at 0 K (Hartree): -456.408903
Internal energy at 298.15 K (Hartree): -456.398983
Enthalpy at 298.15 K (Hartree): -456.398039
Free energy at 298.15 K (Hartree): -456.444674
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1804.360086397
Atomization energy at 298.15 K (kcal/mol): -1815.020836798
Atomization enthalpy at 298.15 K (kcal/mol): -1825.689744816
Atomization free energy at 298.15 K (kcal/mol): -1676.679575149