Molecule SMILES: NC=NC(C=O)C#N
Rotational constants A, B, C (GHz): 3.23321, 1.38422, 1.04724
Dipole moment mu (Debye): 5.6314
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1067.6984
Zero-point vibrational energy (Hartree): 0.093611
Internal energy at 0 K (Hartree): -394.795302
Internal energy at 298.15 K (Hartree): -394.786676
Enthalpy at 298.15 K (Hartree): -394.785732
Free energy at 298.15 K (Hartree): -394.829218
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1311.924908683
Atomization energy at 298.15 K (kcal/mol): -1318.065711757
Atomization enthalpy at 298.15 K (kcal/mol): -1325.177271254
Atomization free energy at 298.15 K (kcal/mol): -1225.582807828