Molecule SMILES: N=C1C=NC=CNC1=O
Rotational constants A, B, C (GHz): 2.60192, 1.78698, 1.11141
Dipole moment mu (Debye): 3.3339
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1529
Electronic spatial extent r2 (Bohr^2): 1019.0302
Zero-point vibrational energy (Hartree): 0.103341
Internal energy at 0 K (Hartree): -432.891883
Internal energy at 298.15 K (Hartree): -432.884617
Enthalpy at 298.15 K (Hartree): -432.883673
Free energy at 298.15 K (Hartree): -432.924304
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1468.682304464
Atomization energy at 298.15 K (kcal/mol): -1476.565700031
Atomization enthalpy at 298.15 K (kcal/mol): -1484.269628024
Atomization free energy at 298.15 K (kcal/mol): -1372.274959249