Molecule SMILES: c1c([nH]c(n1)NC=O)O
Rotational constants A, B, C (GHz): 3.56402, 1.2024, 0.89908
Dipole moment mu (Debye): 0.9281
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1190.2378
Zero-point vibrational energy (Hartree): 0.102657
Internal energy at 0 K (Hartree): -470.067934
Internal energy at 298.15 K (Hartree): -470.060101
Enthalpy at 298.15 K (Hartree): -470.059157
Free energy at 298.15 K (Hartree): -470.100495
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1442.48003866
Atomization energy at 298.15 K (kcal/mol): -1450.007009115
Atomization enthalpy at 298.15 K (kcal/mol): -1457.710937108
Atomization free energy at 298.15 K (kcal/mol): -1345.904521033