Molecule SMILES: c1cncc(c1C=O)O
Rotational constants A, B, C (GHz): 2.68486, 1.56022, 0.98678
Dipole moment mu (Debye): 2.9446
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1098.1353
Zero-point vibrational energy (Hartree): 0.102298
Internal energy at 0 K (Hartree): -436.75292
Internal energy at 298.15 K (Hartree): -436.745592
Enthalpy at 298.15 K (Hartree): -436.744648
Free energy at 298.15 K (Hartree): -436.784864
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1542.3568811361
Atomization energy at 298.15 K (kcal/mol): -1550.201998654
Atomization enthalpy at 298.15 K (kcal/mol): -1557.905926647
Atomization free energy at 298.15 K (kcal/mol): -1446.010404294