Molecule SMILES: Cc1c(nn(n1)C=O)O
Rotational constants A, B, C (GHz): 3.56065, 1.19655, 0.90058
Dipole moment mu (Debye): 3.3177
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1208.1872
Zero-point vibrational energy (Hartree): 0.100968
Internal energy at 0 K (Hartree): -470.03422
Internal energy at 298.15 K (Hartree): -470.02615
Enthalpy at 298.15 K (Hartree): -470.025206
Free energy at 298.15 K (Hartree): -470.067217
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1421.324200234
Atomization energy at 298.15 K (kcal/mol): -1428.702451056
Atomization enthalpy at 298.15 K (kcal/mol): -1436.406379049
Atomization free energy at 298.15 K (kcal/mol): -1325.022276531