Molecule SMILES: C1C(=O)CN=CNC=N1
Rotational constants A, B, C (GHz): 2.24004, 1.98073, 1.21132
Dipole moment mu (Debye): 3.2568
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 997.0082
Zero-point vibrational energy (Hartree): 0.126316
Internal energy at 0 K (Hartree): -434.051148
Internal energy at 298.15 K (Hartree): -434.043609
Enthalpy at 298.15 K (Hartree): -434.042664
Free energy at 298.15 K (Hartree): -434.083382
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1568.279905435
Atomization energy at 298.15 K (kcal/mol): -1577.7690965331
Atomization enthalpy at 298.15 K (kcal/mol): -1586.658389027
Atomization free energy at 298.15 K (kcal/mol): -1458.384254265