Molecule SMILES: CNc1cc(=O)[nH]nc1
Rotational constants A, B, C (GHz): 3.87704, 1.12546, 0.87765
Dipole moment mu (Debye): 5.4642
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1267.1065
Zero-point vibrational energy (Hartree): 0.126299
Internal energy at 0 K (Hartree): -434.105401
Internal energy at 298.15 K (Hartree): -434.097115
Enthalpy at 298.15 K (Hartree): -434.096171
Free energy at 298.15 K (Hartree): -434.138716
Heat capacity at 298.15 K (cal/mol K): 30.356
Atomization energy at 0 K (kcal/mol): -1602.324151212
Atomization energy at 298.15 K (kcal/mol): -1611.344593087
Atomization enthalpy at 298.15 K (kcal/mol): -1620.2345130901
Atomization free energy at 298.15 K (kcal/mol): -1493.106837271