Molecule SMILES: NC1=NC(=CO1)C1CN1
Rotational constants A, B, C (GHz): 4.21823, 1.08685, 0.92194
Dipole moment mu (Debye): 2.8866
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1237.7592
Zero-point vibrational energy (Hartree): 0.12685
Internal energy at 0 K (Hartree): -434.075346
Internal energy at 298.15 K (Hartree): -434.067584
Enthalpy at 298.15 K (Hartree): -434.06664
Free energy at 298.15 K (Hartree): -434.107891
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1583.464368217
Atomization energy at 298.15 K (kcal/mol): -1592.813624808
Atomization enthalpy at 298.15 K (kcal/mol): -1601.703544811
Atomization free energy at 298.15 K (kcal/mol): -1473.763872346