Molecule SMILES: N=C1NC(=O)C=NC=C1
Rotational constants A, B, C (GHz): 2.38824, 1.78894, 1.0228
Dipole moment mu (Debye): 3.1609
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1071.6945
Zero-point vibrational energy (Hartree): 0.103681
Internal energy at 0 K (Hartree): -432.903159
Internal energy at 298.15 K (Hartree): -432.895821
Enthalpy at 298.15 K (Hartree): -432.894876
Free energy at 298.15 K (Hartree): -432.936161
Heat capacity at 298.15 K (cal/mol K): 27.051
Atomization energy at 0 K (kcal/mol): -1475.758095948
Atomization energy at 298.15 K (kcal/mol): -1483.596310867
Atomization enthalpy at 298.15 K (kcal/mol): -1491.299611351
Atomization free energy at 298.15 K (kcal/mol): -1379.715333462