Molecule SMILES: CCN(C=NC)C(=O)N
Rotational constants A, B, C (GHz): 2.27702, 1.15135, 0.81443
Dipole moment mu (Debye): 2.9801
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1449.4782
Zero-point vibrational energy (Hartree): 0.170031
Internal energy at 0 K (Hartree): -436.51415
Internal energy at 298.15 K (Hartree): -436.503703
Enthalpy at 298.15 K (Hartree): -436.502759
Free energy at 298.15 K (Hartree): -436.5499
Heat capacity at 298.15 K (cal/mol K): 37.347
Atomization energy at 0 K (kcal/mol): -1858.132587625
Atomization energy at 298.15 K (kcal/mol): -1869.351193527
Atomization enthalpy at 298.15 K (kcal/mol): -1880.61309755
Atomization free energy at 298.15 K (kcal/mol): -1723.701334555