Molecule SMILES: NC(=N)C(O)C#N
Rotational constants A, B, C (GHz): 3.94373, 2.07761, 1.79794
Dipole moment mu (Debye): 3.8445
Isotropic polarizability alpha (Bohr^3): 52.13
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 721.9676
Zero-point vibrational energy (Hartree): 0.090046
Internal energy at 0 K (Hartree): -356.698773
Internal energy at 298.15 K (Hartree): -356.691376
Enthalpy at 298.15 K (Hartree): -356.690432
Free energy at 298.15 K (Hartree): -356.730362
Heat capacity at 298.15 K (cal/mol K): 26.03
Atomization energy at 0 K (kcal/mol): -1155.20014337
Atomization energy at 298.15 K (kcal/mol): -1161.222974752
Atomization enthalpy at 298.15 K (kcal/mol): -1167.742165753
Atomization free energy at 298.15 K (kcal/mol): -1076.524947477