Molecule SMILES: N=C1NN=CC(=O)C=N1
Rotational constants A, B, C (GHz): 3.32864, 1.4537, 1.0499
Dipole moment mu (Debye): 1.087
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.1099
HOMO-LUMO gap (Hartree): 0.1468
Electronic spatial extent r2 (Bohr^2): 1048.2822
Zero-point vibrational energy (Hartree): 0.091142
Internal energy at 0 K (Hartree): -448.914364
Internal energy at 298.15 K (Hartree): -448.907199
Enthalpy at 298.15 K (Hartree): -448.906255
Free energy at 298.15 K (Hartree): -448.946635
Heat capacity at 298.15 K (cal/mol K): 26.447
Atomization energy at 0 K (kcal/mol): -1334.185162949
Atomization energy at 298.15 K (kcal/mol): -1341.242756672
Atomization enthalpy at 298.15 K (kcal/mol): -1348.35368866
Atomization free energy at 298.15 K (kcal/mol): -1244.061065351