Molecule SMILES: c1c(c(=O)c(n[nH]1)N)O
Rotational constants A, B, C (GHz): 2.46314, 1.84498, 1.05551
Dipole moment mu (Debye): 5.1639
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1038.9682
Zero-point vibrational energy (Hartree): 0.102588
Internal energy at 0 K (Hartree): -470.032142
Internal energy at 298.15 K (Hartree): -470.024293
Enthalpy at 298.15 K (Hartree): -470.023349
Free energy at 298.15 K (Hartree): -470.064062
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1420.020236532
Atomization energy at 298.15 K (kcal/mol): -1427.537166843
Atomization enthalpy at 298.15 K (kcal/mol): -1435.241094836
Atomization free energy at 298.15 K (kcal/mol): -1323.042485636