Molecule SMILES: CC(=O)c1c[nH]cc1N
Rotational constants A, B, C (GHz): 2.65772, 1.51624, 0.97258
Dipole moment mu (Debye): 4.4487
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1170.5705
Zero-point vibrational energy (Hartree): 0.136894
Internal energy at 0 K (Hartree): -418.070821
Internal energy at 298.15 K (Hartree): -418.062131
Enthalpy at 298.15 K (Hartree): -418.061187
Free energy at 298.15 K (Hartree): -418.10412
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1729.2290613361
Atomization energy at 298.15 K (kcal/mol): -1738.885169828
Atomization enthalpy at 298.15 K (kcal/mol): -1748.368085836
Atomization free energy at 298.15 K (kcal/mol): -1613.624333284