Molecule SMILES: c1c[nH]c(c(c1=O)O)N
Rotational constants A, B, C (GHz): 2.37773, 1.8801, 1.05282
Dipole moment mu (Debye): 5.7398
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1055.9721
Zero-point vibrational energy (Hartree): 0.115173
Internal energy at 0 K (Hartree): -454.010701
Internal energy at 298.15 K (Hartree): -454.002974
Enthalpy at 298.15 K (Hartree): -454.002029
Free energy at 298.15 K (Hartree): -454.042563
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1555.169987407
Atomization energy at 298.15 K (kcal/mol): -1563.652654069
Atomization enthalpy at 298.15 K (kcal/mol): -1571.948950558
Atomization free energy at 298.15 K (kcal/mol): -1451.778467022