Molecule SMILES: CC(=O)n1ccc(n1)N
Rotational constants A, B, C (GHz): 3.91091, 1.16994, 0.90642
Dipole moment mu (Debye): 3.1842
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1231.2473
Zero-point vibrational energy (Hartree): 0.125175
Internal energy at 0 K (Hartree): -434.123866
Internal energy at 298.15 K (Hartree): -434.115474
Enthalpy at 298.15 K (Hartree): -434.11453
Free energy at 298.15 K (Hartree): -434.157023
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1613.9111048971
Atomization energy at 298.15 K (kcal/mol): -1622.8650308181
Atomization enthalpy at 298.15 K (kcal/mol): -1631.754950821
Atomization free energy at 298.15 K (kcal/mol): -1504.594644534