Molecule SMILES: c1c[nH]cc1CC(=O)N
Rotational constants A, B, C (GHz): 4.45958, 0.91881, 0.88083
Dipole moment mu (Debye): 5.5711
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1325.1376
Zero-point vibrational energy (Hartree): 0.137486
Internal energy at 0 K (Hartree): -418.081052
Internal energy at 298.15 K (Hartree): -418.07234
Enthalpy at 298.15 K (Hartree): -418.071396
Free energy at 298.15 K (Hartree): -418.116335
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1735.649105915
Atomization energy at 298.15 K (kcal/mol): -1745.291409209
Atomization enthalpy at 298.15 K (kcal/mol): -1754.774325217
Atomization free energy at 298.15 K (kcal/mol): -1621.289355719