Molecule SMILES: NC1=NNC=C(O)C1=N
Rotational constants A, B, C (GHz): 2.44988, 1.83911, 1.05123
Dipole moment mu (Debye): 4.3362
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1056.6447
Zero-point vibrational energy (Hartree): 0.114749
Internal energy at 0 K (Hartree): -450.137448
Internal energy at 298.15 K (Hartree): -450.129328
Enthalpy at 298.15 K (Hartree): -450.128384
Free energy at 298.15 K (Hartree): -450.169571
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1473.829760791
Atomization energy at 298.15 K (kcal/mol): -1482.065188907
Atomization enthalpy at 298.15 K (kcal/mol): -1490.362112905
Atomization free energy at 298.15 K (kcal/mol): -1370.241830089