Molecule SMILES: CC(=O)Nc1ncno1
Rotational constants A, B, C (GHz): 5.17554, 1.03375, 0.86631
Dipole moment mu (Debye): 4.6303
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1260.0592
Zero-point vibrational energy (Hartree): 0.101054
Internal energy at 0 K (Hartree): -470.038394
Internal energy at 298.15 K (Hartree): -470.030273
Enthalpy at 298.15 K (Hartree): -470.029329
Free energy at 298.15 K (Hartree): -470.072487
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1423.9434228
Atomization energy at 298.15 K (kcal/mol): -1431.2896706631
Atomization enthalpy at 298.15 K (kcal/mol): -1438.993598656
Atomization free energy at 298.15 K (kcal/mol): -1328.3292489611