Molecule SMILES: c1cc([nH]c1C=O)N
Rotational constants A, B, C (GHz): 6.60634, 1.27592, 1.0713
Dipole moment mu (Debye): 5.9825
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1028.829
Zero-point vibrational energy (Hartree): 0.108618
Internal energy at 0 K (Hartree): -378.772028
Internal energy at 298.15 K (Hartree): -378.764693
Enthalpy at 298.15 K (Hartree): -378.763748
Free energy at 298.15 K (Hartree): -378.803466
Heat capacity at 298.15 K (cal/mol K): 27.151
Atomization energy at 0 K (kcal/mol): -1445.924435561
Atomization energy at 298.15 K (kcal/mol): -1453.7645330071
Atomization enthalpy at 298.15 K (kcal/mol): -1461.468461
Atomization free energy at 298.15 K (kcal/mol): -1351.649993437