Molecule SMILES: N=C1NC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 3.28668, 1.30364, 0.93341
Dipole moment mu (Debye): 4.813
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2914
LUMO energy (Hartree): -0.1166
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1129.5105
Zero-point vibrational energy (Hartree): 0.079331
Internal energy at 0 K (Hartree): -431.734062
Internal energy at 298.15 K (Hartree): -431.726761
Enthalpy at 298.15 K (Hartree): -431.725817
Free energy at 298.15 K (Hartree): -431.766135
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1369.990826489
Atomization energy at 298.15 K (kcal/mol): -1376.075153753
Atomization enthalpy at 298.15 K (kcal/mol): -1382.593089736
Atomization free energy at 298.15 K (kcal/mol): -1286.736069914