Molecule SMILES: CC1=NC=NC(=O)C=N1
Rotational constants A, B, C (GHz): 3.07769, 1.51732, 1.20801
Dipole moment mu (Debye): 3.2223
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1015.2553
Zero-point vibrational energy (Hartree): 0.101149
Internal energy at 0 K (Hartree): -432.898579
Internal energy at 298.15 K (Hartree): -432.890925
Enthalpy at 298.15 K (Hartree): -432.889981
Free energy at 298.15 K (Hartree): -432.930958
Heat capacity at 298.15 K (cal/mol K): 27.695
Atomization energy at 0 K (kcal/mol): -1472.884104728
Atomization energy at 298.15 K (kcal/mol): -1480.524026803
Atomization enthalpy at 298.15 K (kcal/mol): -1488.227954796
Atomization free energy at 298.15 K (kcal/mol): -1376.450404135