Molecule SMILES: C(C=O)c1nc(on1)N
Rotational constants A, B, C (GHz): 4.75916, 0.88182, 0.78957
Dipole moment mu (Debye): 5.1521
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1369.5215
Zero-point vibrational energy (Hartree): 0.100396
Internal energy at 0 K (Hartree): -470.023333
Internal energy at 298.15 K (Hartree): -470.015045
Enthalpy at 298.15 K (Hartree): -470.014101
Free energy at 298.15 K (Hartree): -470.057426
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1414.492509751
Atomization energy at 298.15 K (kcal/mol): -1421.733963611
Atomization enthalpy at 298.15 K (kcal/mol): -1429.437891604
Atomization free energy at 298.15 K (kcal/mol): -1318.878335912