Molecule SMILES: CC(=O)c1[nH]cc(n1)N
Rotational constants A, B, C (GHz): 3.95457, 1.11039, 0.87252
Dipole moment mu (Debye): 2.9269
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1274.3213
Zero-point vibrational energy (Hartree): 0.125165
Internal energy at 0 K (Hartree): -434.136519
Internal energy at 298.15 K (Hartree): -434.127833
Enthalpy at 298.15 K (Hartree): -434.126888
Free energy at 298.15 K (Hartree): -434.170338
Heat capacity at 298.15 K (cal/mol K): 31.589
Atomization energy at 0 K (kcal/mol): -1621.8509762741
Atomization energy at 298.15 K (kcal/mol): -1630.620414549
Atomization enthalpy at 298.15 K (kcal/mol): -1639.509707043
Atomization free energy at 298.15 K (kcal/mol): -1512.9499268691