Molecule SMILES: C(=O)c1c(nc([nH]1)O)N
Rotational constants A, B, C (GHz): 2.44183, 1.45904, 0.91392
Dipole moment mu (Debye): 3.6452
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1172.5537
Zero-point vibrational energy (Hartree): 0.10247
Internal energy at 0 K (Hartree): -470.071728
Internal energy at 298.15 K (Hartree): -470.063713
Enthalpy at 298.15 K (Hartree): -470.062769
Free energy at 298.15 K (Hartree): -470.104185
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1444.860807806
Atomization energy at 298.15 K (kcal/mol): -1452.273571623
Atomization enthalpy at 298.15 K (kcal/mol): -1459.977499616
Atomization free energy at 298.15 K (kcal/mol): -1348.220029243