Molecule SMILES: C(=O)c1c([nH]nc1O)N
Rotational constants A, B, C (GHz): 2.53035, 1.66576, 1.00541
Dipole moment mu (Debye): 6.7733
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1080.0875
Zero-point vibrational energy (Hartree): 0.102496
Internal energy at 0 K (Hartree): -470.045273
Internal energy at 298.15 K (Hartree): -470.037325
Enthalpy at 298.15 K (Hartree): -470.036381
Free energy at 298.15 K (Hartree): -470.077518
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1428.2600572111
Atomization energy at 298.15 K (kcal/mol): -1435.714864131
Atomization enthalpy at 298.15 K (kcal/mol): -1443.418792124
Atomization free energy at 298.15 K (kcal/mol): -1331.48624674