Molecule SMILES: Cc1c(n(c(=O)o1)C)N
Rotational constants A, B, C (GHz): 2.37192, 1.67584, 0.99715
Dipole moment mu (Debye): 5.619
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1160.606
Zero-point vibrational energy (Hartree): 0.135554
Internal energy at 0 K (Hartree): -455.204165
Internal energy at 298.15 K (Hartree): -455.194766
Enthalpy at 298.15 K (Hartree): -455.193822
Free energy at 298.15 K (Hartree): -455.238275
Heat capacity at 298.15 K (cal/mol K): 33.369
Atomization energy at 0 K (kcal/mol): -1676.227768669
Atomization energy at 298.15 K (kcal/mol): -1685.438345771
Atomization enthalpy at 298.15 K (kcal/mol): -1694.921261779
Atomization free energy at 298.15 K (kcal/mol): -1560.875926744