Molecule SMILES: Cc1c[nH]c(=O)nc1N
Rotational constants A, B, C (GHz): 3.13834, 1.41897, 0.98344
Dipole moment mu (Debye): 6.3964
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1147.7927
Zero-point vibrational energy (Hartree): 0.126435
Internal energy at 0 K (Hartree): -434.155805
Internal energy at 298.15 K (Hartree): -434.147652
Enthalpy at 298.15 K (Hartree): -434.146708
Free energy at 298.15 K (Hartree): -434.188237
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1633.953114848
Atomization energy at 298.15 K (kcal/mol): -1643.05701542
Atomization enthalpy at 298.15 K (kcal/mol): -1651.946935423
Atomization free energy at 298.15 K (kcal/mol): -1524.18171046