Molecule SMILES: NC1=CNN=C(O)C1=N
Rotational constants A, B, C (GHz): 2.46186, 1.83714, 1.05317
Dipole moment mu (Debye): 4.0436
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1055.8843
Zero-point vibrational energy (Hartree): 0.115354
Internal energy at 0 K (Hartree): -450.141031
Internal energy at 298.15 K (Hartree): -450.133168
Enthalpy at 298.15 K (Hartree): -450.132224
Free energy at 298.15 K (Hartree): -450.172928
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1476.078125538
Atomization energy at 298.15 K (kcal/mol): -1484.474823467
Atomization enthalpy at 298.15 K (kcal/mol): -1492.771747465
Atomization free energy at 298.15 K (kcal/mol): -1372.348377802