Molecule SMILES: CCN(CC#N)C(=O)N
Rotational constants A, B, C (GHz): 2.08112, 1.30243, 0.89807
Dipole moment mu (Debye): 2.3901
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1307.52
Zero-point vibrational energy (Hartree): 0.147284
Internal energy at 0 K (Hartree): -435.315303
Internal energy at 298.15 K (Hartree): -435.305318
Enthalpy at 298.15 K (Hartree): -435.304374
Free energy at 298.15 K (Hartree): -435.351478
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -1733.696925416
Atomization energy at 298.15 K (kcal/mol): -1743.428334988
Atomization enthalpy at 298.15 K (kcal/mol): -1753.504247001
Atomization free energy at 298.15 K (kcal/mol): -1612.903325443