Molecule SMILES: N=C1NN=CC=NC1=O
Rotational constants A, B, C (GHz): 2.50035, 1.89054, 1.25619
Dipole moment mu (Debye): 4.9239
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 950.8375
Zero-point vibrational energy (Hartree): 0.090672
Internal energy at 0 K (Hartree): -448.912743
Internal energy at 298.15 K (Hartree): -448.905485
Enthalpy at 298.15 K (Hartree): -448.904541
Free energy at 298.15 K (Hartree): -448.944878
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1333.16797086
Atomization energy at 298.15 K (kcal/mol): -1340.167206246
Atomization enthalpy at 298.15 K (kcal/mol): -1347.278138234
Atomization free energy at 298.15 K (kcal/mol): -1242.958532038