Molecule SMILES: NC(C#N)C1=NON=C1
Rotational constants A, B, C (GHz): 3.31219, 1.23407, 0.93928
Dipole moment mu (Debye): 2.1088
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1145.8947
Zero-point vibrational energy (Hartree): 0.089941
Internal energy at 0 K (Hartree): -448.878819
Internal energy at 298.15 K (Hartree): -448.870958
Enthalpy at 298.15 K (Hartree): -448.870014
Free energy at 298.15 K (Hartree): -448.912479
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1311.880355544
Atomization energy at 298.15 K (kcal/mol): -1318.501203003
Atomization enthalpy at 298.15 K (kcal/mol): -1325.612134991
Atomization free energy at 298.15 K (kcal/mol): -1222.627867947