Molecule SMILES: c1c(nc([nH]1)NC=O)O
Rotational constants A, B, C (GHz): 5.62501, 0.99349, 0.84436
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1254.9407
Zero-point vibrational energy (Hartree): 0.102984
Internal energy at 0 K (Hartree): -470.075283
Internal energy at 298.15 K (Hartree): -470.067602
Enthalpy at 298.15 K (Hartree): -470.066658
Free energy at 298.15 K (Hartree): -470.107586
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1447.091602301
Atomization energy at 298.15 K (kcal/mol): -1454.7139541241
Atomization enthalpy at 298.15 K (kcal/mol): -1462.417882117
Atomization free energy at 298.15 K (kcal/mol): -1350.354187352