Molecule SMILES: c1c(c(=O)nc([nH]1)N)O
Rotational constants A, B, C (GHz): 3.38855, 1.42076, 1.00217
Dipole moment mu (Debye): 6.8928
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1088.2593
Zero-point vibrational energy (Hartree): 0.103577
Internal energy at 0 K (Hartree): -470.077396
Internal energy at 298.15 K (Hartree): -470.069905
Enthalpy at 298.15 K (Hartree): -470.068961
Free energy at 298.15 K (Hartree): -470.109097
Heat capacity at 298.15 K (cal/mol K): 29.155
Atomization energy at 0 K (kcal/mol): -1448.417528818
Atomization energy at 298.15 K (kcal/mol): -1456.159107351
Atomization enthalpy at 298.15 K (kcal/mol): -1463.863035344
Atomization free energy at 298.15 K (kcal/mol): -1351.302353451