Molecule SMILES: CC(=O)c1nc(on1)N
Rotational constants A, B, C (GHz): 4.23087, 1.11045, 0.88474
Dipole moment mu (Debye): 5.7368
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1229.5937
Zero-point vibrational energy (Hartree): 0.100239
Internal energy at 0 K (Hartree): -470.02935
Internal energy at 298.15 K (Hartree): -470.020994
Enthalpy at 298.15 K (Hartree): -470.02005
Free energy at 298.15 K (Hartree): -470.062948
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1418.2682314041
Atomization energy at 298.15 K (kcal/mol): -1425.467014652
Atomization enthalpy at 298.15 K (kcal/mol): -1433.1709426451
Atomization free energy at 298.15 K (kcal/mol): -1322.3434406101