Molecule SMILES: c1c[nH]cc1C(=O)N
Rotational constants A, B, C (GHz): 5.07869, 1.54679, 1.19461
Dipole moment mu (Debye): 5.2453
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 939.0039
Zero-point vibrational energy (Hartree): 0.109831
Internal energy at 0 K (Hartree): -378.794343
Internal energy at 298.15 K (Hartree): -378.787331
Enthalpy at 298.15 K (Hartree): -378.786386
Free energy at 298.15 K (Hartree): -378.825747
Heat capacity at 298.15 K (cal/mol K): 26.576
Atomization energy at 0 K (kcal/mol): -1459.9272988961
Atomization energy at 298.15 K (kcal/mol): -1467.970081749
Atomization enthalpy at 298.15 K (kcal/mol): -1475.674009742
Atomization free energy at 298.15 K (kcal/mol): -1365.631521466