Molecule SMILES: Cc1c(nc(o1)C=O)O
Rotational constants A, B, C (GHz): 3.46762, 1.15566, 0.8715
Dipole moment mu (Debye): 3.7622
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1242.8838
Zero-point vibrational energy (Hartree): 0.099737
Internal energy at 0 K (Hartree): -473.8714
Internal energy at 298.15 K (Hartree): -473.863101
Enthalpy at 298.15 K (Hartree): -473.862157
Free energy at 298.15 K (Hartree): -473.904628
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -1480.028294693
Atomization energy at 298.15 K (kcal/mol): -1487.263473463
Atomization enthalpy at 298.15 K (kcal/mol): -1494.9674014561
Atomization free energy at 298.15 K (kcal/mol): -1384.2315157351