Molecule SMILES: Cc1cc(=O)nc([nH]1)N
Rotational constants A, B, C (GHz): 1.99665, 1.82963, 0.96162
Dipole moment mu (Debye): 8.0577
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1173.5097
Zero-point vibrational energy (Hartree): 0.125957
Internal energy at 0 K (Hartree): -434.144722
Internal energy at 298.15 K (Hartree): -434.136393
Enthalpy at 298.15 K (Hartree): -434.135449
Free energy at 298.15 K (Hartree): -434.177496
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1626.998432601
Atomization energy at 298.15 K (kcal/mol): -1635.991891589
Atomization enthalpy at 298.15 K (kcal/mol): -1644.881811592
Atomization free energy at 298.15 K (kcal/mol): -1517.4416362911