Molecule SMILES: NC1=CC(=N)OC(=O)N1
Rotational constants A, B, C (GHz): 2.10746, 1.86408, 0.99061
Dipole moment mu (Debye): 5.8456
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1101.7191
Zero-point vibrational energy (Hartree): 0.102788
Internal energy at 0 K (Hartree): -470.07744
Internal energy at 298.15 K (Hartree): -470.069732
Enthalpy at 298.15 K (Hartree): -470.068788
Free energy at 298.15 K (Hartree): -470.109703
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1448.4451392141
Atomization energy at 298.15 K (kcal/mol): -1456.050548294
Atomization enthalpy at 298.15 K (kcal/mol): -1463.754476287
Atomization free energy at 298.15 K (kcal/mol): -1351.682623905