Molecule SMILES: NC1=NC2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.66678, 2.17308, 1.46701
Dipole moment mu (Debye): 2.4987
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 862.23
Zero-point vibrational energy (Hartree): 0.102628
Internal energy at 0 K (Hartree): -432.854102
Internal energy at 298.15 K (Hartree): -432.847328
Enthalpy at 298.15 K (Hartree): -432.846383
Free energy at 298.15 K (Hartree): -432.885056
Heat capacity at 298.15 K (cal/mol K): 26.878
Atomization energy at 0 K (kcal/mol): -1444.974386935
Atomization energy at 298.15 K (kcal/mol): -1453.1665169301
Atomization enthalpy at 298.15 K (kcal/mol): -1460.869817414
Atomization free energy at 298.15 K (kcal/mol): -1347.646486017