Molecule SMILES: CC(=N)N(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.08674, 1.58568, 1.05401
Dipole moment mu (Debye): 1.605
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1155.336
Zero-point vibrational energy (Hartree): 0.135329
Internal energy at 0 K (Hartree): -451.371676
Internal energy at 298.15 K (Hartree): -451.361922
Enthalpy at 298.15 K (Hartree): -451.360978
Free energy at 298.15 K (Hartree): -451.406706
Heat capacity at 298.15 K (cal/mol K): 34.708
Atomization energy at 0 K (kcal/mol): -1620.467318929
Atomization energy at 298.15 K (kcal/mol): -1629.454502827
Atomization enthalpy at 298.15 K (kcal/mol): -1638.937418835
Atomization free energy at 298.15 K (kcal/mol): -1505.332595118