Molecule SMILES: Cc1c([nH]cn1)NC=O
Rotational constants A, B, C (GHz): 3.19196, 1.29691, 0.92751
Dipole moment mu (Debye): 2.8419
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1201.1277
Zero-point vibrational energy (Hartree): 0.125812
Internal energy at 0 K (Hartree): -434.139933
Internal energy at 298.15 K (Hartree): -434.131478
Enthalpy at 298.15 K (Hartree): -434.130533
Free energy at 298.15 K (Hartree): -434.174661
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1623.993292
Atomization energy at 298.15 K (kcal/mol): -1632.9076848541
Atomization enthalpy at 298.15 K (kcal/mol): -1641.796977348
Atomization free energy at 298.15 K (kcal/mol): -1515.662648276