Molecule SMILES: c1cc(=O)[nH]nc1N
Rotational constants A, B, C (GHz): 5.69866, 1.60028, 1.25138
Dipole moment mu (Debye): 4.4802
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 891.2398
Zero-point vibrational energy (Hartree): 0.098447
Internal energy at 0 K (Hartree): -394.822553
Internal energy at 298.15 K (Hartree): -394.81602
Enthalpy at 298.15 K (Hartree): -394.815076
Free energy at 298.15 K (Hartree): -394.85305
Heat capacity at 298.15 K (cal/mol K): 25.203
Atomization energy at 0 K (kcal/mol): -1329.025156442
Atomization energy at 298.15 K (kcal/mol): -1336.479335853
Atomization enthalpy at 298.15 K (kcal/mol): -1343.59089535
Atomization free energy at 298.15 K (kcal/mol): -1240.537602316