Molecule SMILES: CN=C1C(=CC(=O)O1)N
Rotational constants A, B, C (GHz): 2.43086, 1.53208, 0.94526
Dipole moment mu (Debye): 4.9736
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1176.6446
Zero-point vibrational energy (Hartree): 0.11229
Internal energy at 0 K (Hartree): -454.014711
Internal energy at 298.15 K (Hartree): -454.005832
Enthalpy at 298.15 K (Hartree): -454.004888
Free energy at 298.15 K (Hartree): -454.049449
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1557.686298497
Atomization energy at 298.15 K (kcal/mol): -1565.446074791
Atomization enthalpy at 298.15 K (kcal/mol): -1573.742998789
Atomization free energy at 298.15 K (kcal/mol): -1456.099493996