Molecule SMILES: c1c(onc1NC=O)N
Rotational constants A, B, C (GHz): 4.06007, 1.07106, 0.84809
Dipole moment mu (Debye): 1.5304
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1257.2948
Zero-point vibrational energy (Hartree): 0.102118
Internal energy at 0 K (Hartree): -470.027951
Internal energy at 298.15 K (Hartree): -470.020047
Enthalpy at 298.15 K (Hartree): -470.019103
Free energy at 298.15 K (Hartree): -470.060702
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1417.390346313
Atomization energy at 298.15 K (kcal/mol): -1424.872763629
Atomization enthalpy at 298.15 K (kcal/mol): -1432.576691622
Atomization free energy at 298.15 K (kcal/mol): -1320.934055396