Molecule SMILES: c1c(nc([nH]1)C(=O)N)O
Rotational constants A, B, C (GHz): 4.1957, 1.1147, 0.88072
Dipole moment mu (Debye): 1.2457
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1211.0768
Zero-point vibrational energy (Hartree): 0.102721
Internal energy at 0 K (Hartree): -470.088748
Internal energy at 298.15 K (Hartree): -470.080646
Enthalpy at 298.15 K (Hartree): -470.079702
Free energy at 298.15 K (Hartree): -470.121523
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1455.541010986
Atomization energy at 298.15 K (kcal/mol): -1462.89918152
Atomization enthalpy at 298.15 K (kcal/mol): -1470.603109513
Atomization free energy at 298.15 K (kcal/mol): -1359.099780285