Molecule SMILES: Cc1cc(n[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 4.46017, 1.03593, 0.84511
Dipole moment mu (Debye): 4.5968
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1316.1408
Zero-point vibrational energy (Hartree): 0.1255
Internal energy at 0 K (Hartree): -434.137693
Internal energy at 298.15 K (Hartree): -434.128739
Enthalpy at 298.15 K (Hartree): -434.127795
Free energy at 298.15 K (Hartree): -434.172174
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1622.58767184
Atomization energy at 298.15 K (kcal/mol): -1631.188937703
Atomization enthalpy at 298.15 K (kcal/mol): -1640.078857706
Atomization free energy at 298.15 K (kcal/mol): -1514.1020333931