Molecule SMILES: c1c2c([nH]n1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.34788, 1.65342, 1.11452
Dipole moment mu (Debye): 2.8714
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 994.2216
Zero-point vibrational energy (Hartree): 0.10555
Internal energy at 0 K (Hartree): -432.92038
Internal energy at 298.15 K (Hartree): -432.913673
Enthalpy at 298.15 K (Hartree): -432.912729
Free energy at 298.15 K (Hartree): -432.951626
Heat capacity at 298.15 K (cal/mol K): 25.514
Atomization energy at 0 K (kcal/mol): -1486.5644284371
Atomization energy at 298.15 K (kcal/mol): -1494.798601535
Atomization enthalpy at 298.15 K (kcal/mol): -1502.502529528
Atomization free energy at 298.15 K (kcal/mol): -1389.419760147