Molecule SMILES: NC(=N)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.63497, 1.30826, 1.02248
Dipole moment mu (Debye): 2.6341
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1065.1103
Zero-point vibrational energy (Hartree): 0.094625
Internal energy at 0 K (Hartree): -431.944631
Internal energy at 298.15 K (Hartree): -431.936418
Enthalpy at 298.15 K (Hartree): -431.935474
Free energy at 298.15 K (Hartree): -431.978073
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1268.954347381
Atomization energy at 298.15 K (kcal/mol): -1275.353684163
Atomization enthalpy at 298.15 K (kcal/mol): -1282.46524366
Atomization free energy at 298.15 K (kcal/mol): -1182.058783588