Molecule SMILES: c1c(=O)[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.1412, 1.44428, 0.99048
Dipole moment mu (Debye): 4.7594
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1403
Electronic spatial extent r2 (Bohr^2): 1094.3972
Zero-point vibrational energy (Hartree): 0.102377
Internal energy at 0 K (Hartree): -470.064944
Internal energy at 298.15 K (Hartree): -470.057152
Enthalpy at 298.15 K (Hartree): -470.056207
Free energy at 298.15 K (Hartree): -470.096914
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1440.6037867501
Atomization energy at 298.15 K (kcal/mol): -1448.156485074
Atomization enthalpy at 298.15 K (kcal/mol): -1455.859785558
Atomization free energy at 298.15 K (kcal/mol): -1343.6574113041