Molecule SMILES: N=C1NN=CC=CC1=O
Rotational constants A, B, C (GHz): 2.63526, 1.75653, 1.05399
Dipole moment mu (Debye): 4.1142
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 1046.0636
Zero-point vibrational energy (Hartree): 0.103128
Internal energy at 0 K (Hartree): -432.859846
Internal energy at 298.15 K (Hartree): -432.8525
Enthalpy at 298.15 K (Hartree): -432.851556
Free energy at 298.15 K (Hartree): -432.892893
Heat capacity at 298.15 K (cal/mol K): 27.169
Atomization energy at 0 K (kcal/mol): -1448.578798631
Atomization energy at 298.15 K (kcal/mol): -1456.411993478
Atomization enthalpy at 298.15 K (kcal/mol): -1464.115921471
Atomization free energy at 298.15 K (kcal/mol): -1352.56427405