Molecule SMILES: CC(=O)c1nc(no1)N
Rotational constants A, B, C (GHz): 4.19378, 1.12057, 0.8897
Dipole moment mu (Debye): 4.2886
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1227.2652
Zero-point vibrational energy (Hartree): 0.100384
Internal energy at 0 K (Hartree): -470.026698
Internal energy at 298.15 K (Hartree): -470.018368
Enthalpy at 298.15 K (Hartree): -470.017424
Free energy at 298.15 K (Hartree): -470.060255
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1416.604077536
Atomization energy at 298.15 K (kcal/mol): -1423.819176018
Atomization enthalpy at 298.15 K (kcal/mol): -1431.523104011
Atomization free energy at 298.15 K (kcal/mol): -1320.653558873