Molecule SMILES: C(=O)c1c(nc([nH]1)N)O
Rotational constants A, B, C (GHz): 3.94614, 1.23319, 0.94051
Dipole moment mu (Debye): 6.5989
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1149.3978
Zero-point vibrational energy (Hartree): 0.102607
Internal energy at 0 K (Hartree): -470.072229
Internal energy at 298.15 K (Hartree): -470.064402
Enthalpy at 298.15 K (Hartree): -470.063458
Free energy at 298.15 K (Hartree): -470.104336
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1445.175189815
Atomization energy at 298.15 K (kcal/mol): -1452.705925324
Atomization enthalpy at 298.15 K (kcal/mol): -1460.409853317
Atomization free energy at 298.15 K (kcal/mol): -1348.314783102