Molecule SMILES: C(C(=O)N)N=C(C#N)N
Rotational constants A, B, C (GHz): 3.88673, 0.90057, 0.81654
Dipole moment mu (Debye): 4.6939
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1364.7277
Zero-point vibrational energy (Hartree): 0.112852
Internal energy at 0 K (Hartree): -450.172257
Internal energy at 298.15 K (Hartree): -450.163104
Enthalpy at 298.15 K (Hartree): -450.162159
Free energy at 298.15 K (Hartree): -450.206801
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1495.672721572
Atomization energy at 298.15 K (kcal/mol): -1503.259932891
Atomization enthalpy at 298.15 K (kcal/mol): -1511.55622938
Atomization free energy at 298.15 K (kcal/mol): -1393.603990159