Molecule SMILES: c1nc(no1)CC(=O)N
Rotational constants A, B, C (GHz): 4.46547, 1.02366, 0.88511
Dipole moment mu (Debye): 4.4539
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1227.4562
Zero-point vibrational energy (Hartree): 0.102017
Internal energy at 0 K (Hartree): -470.041066
Internal energy at 298.15 K (Hartree): -470.033266
Enthalpy at 298.15 K (Hartree): -470.032322
Free energy at 298.15 K (Hartree): -470.074649
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1425.620126848
Atomization energy at 298.15 K (kcal/mol): -1433.1678051001
Atomization enthalpy at 298.15 K (kcal/mol): -1440.8717330931
Atomization free energy at 298.15 K (kcal/mol): -1329.685923419