Molecule SMILES: C(=N)NC(=O)NC=N
Rotational constants A, B, C (GHz): 6.79527, 1.07144, 0.94222
Dipole moment mu (Debye): 6.8283
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1170.3234
Zero-point vibrational energy (Hartree): 0.107331
Internal energy at 0 K (Hartree): -412.061526
Internal energy at 298.15 K (Hartree): -412.053001
Enthalpy at 298.15 K (Hartree): -412.052056
Free energy at 298.15 K (Hartree): -412.095552
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1330.036073441
Atomization energy at 298.15 K (kcal/mol): -1337.128180159
Atomization enthalpy at 298.15 K (kcal/mol): -1344.832108152
Atomization free energy at 298.15 K (kcal/mol): -1236.769410771