Molecule SMILES: C(C#N)NC(=N)C=O
Rotational constants A, B, C (GHz): 7.26914, 0.89288, 0.80185
Dipole moment mu (Debye): 1.6284
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1289.5449
Zero-point vibrational energy (Hartree): 0.094469
Internal energy at 0 K (Hartree): -394.795658
Internal energy at 298.15 K (Hartree): -394.7873
Enthalpy at 298.15 K (Hartree): -394.786355
Free energy at 298.15 K (Hartree): -394.829764
Heat capacity at 298.15 K (cal/mol K): 27.954
Atomization energy at 0 K (kcal/mol): -1312.148301887
Atomization energy at 298.15 K (kcal/mol): -1318.457277373
Atomization enthalpy at 298.15 K (kcal/mol): -1325.568209361
Atomization free energy at 298.15 K (kcal/mol): -1225.925427742