Molecule SMILES: Cc1cc(nc(=O)o1)N
Rotational constants A, B, C (GHz): 2.10738, 1.81599, 0.98136
Dipole moment mu (Debye): 7.0539
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1141.6088
Zero-point vibrational energy (Hartree): 0.112283
Internal energy at 0 K (Hartree): -454.031375
Internal energy at 298.15 K (Hartree): -454.022711
Enthalpy at 298.15 K (Hartree): -454.021767
Free energy at 298.15 K (Hartree): -454.065458
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1568.1431084731
Atomization energy at 298.15 K (kcal/mol): -1576.0377992021
Atomization enthalpy at 298.15 K (kcal/mol): -1584.3347232001
Atomization free energy at 298.15 K (kcal/mol): -1466.145285577