Molecule SMILES: c1nc(on1)CNC=O
Rotational constants A, B, C (GHz): 6.76843, 0.80299, 0.72113
Dipole moment mu (Debye): 2.8971
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1439.8525
Zero-point vibrational energy (Hartree): 0.101683
Internal energy at 0 K (Hartree): -470.02734
Internal energy at 298.15 K (Hartree): -470.019314
Enthalpy at 298.15 K (Hartree): -470.018369
Free energy at 298.15 K (Hartree): -470.062864
Heat capacity at 298.15 K (cal/mol K): 27.088
Atomization energy at 0 K (kcal/mol): -1417.006938314
Atomization energy at 298.15 K (kcal/mol): -1424.412799532
Atomization enthalpy at 298.15 K (kcal/mol): -1432.116100016
Atomization free energy at 298.15 K (kcal/mol): -1322.290729854