Molecule SMILES: c1c2c([nH]n1)NC(=O)C2
Rotational constants A, B, C (GHz): 5.08387, 1.27829, 1.02794
Dipole moment mu (Debye): 1.976
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1058.8268
Zero-point vibrational energy (Hartree): 0.104346
Internal energy at 0 K (Hartree): -432.915346
Internal energy at 298.15 K (Hartree): -432.908427
Enthalpy at 298.15 K (Hartree): -432.907483
Free energy at 298.15 K (Hartree): -432.946787
Heat capacity at 298.15 K (cal/mol K): 26.421
Atomization energy at 0 K (kcal/mol): -1483.405548131
Atomization energy at 298.15 K (kcal/mol): -1491.5066893211
Atomization enthalpy at 298.15 K (kcal/mol): -1499.210617314
Atomization free energy at 298.15 K (kcal/mol): -1386.3832440961