Molecule SMILES: c1c(c(n(n1)C=O)N)O
Rotational constants A, B, C (GHz): 3.43837, 1.29539, 0.94414
Dipole moment mu (Debye): 5.2767
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1140.109
Zero-point vibrational energy (Hartree): 0.10125
Internal energy at 0 K (Hartree): -470.022858
Internal energy at 298.15 K (Hartree): -470.014401
Enthalpy at 298.15 K (Hartree): -470.013457
Free energy at 298.15 K (Hartree): -470.056027
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1414.194442976
Atomization energy at 298.15 K (kcal/mol): -1421.329847815
Atomization enthalpy at 298.15 K (kcal/mol): -1429.033775808
Atomization free energy at 298.15 K (kcal/mol): -1318.000450821