Molecule SMILES: Cc1c([nH]nc1N)CO
Rotational constants A, B, C (GHz): 3.10779, 1.19556, 0.88229
Dipole moment mu (Debye): 3.2978
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1291.5394
Zero-point vibrational energy (Hartree): 0.148364
Internal energy at 0 K (Hartree): -435.286066
Internal energy at 298.15 K (Hartree): -435.276459
Enthalpy at 298.15 K (Hartree): -435.275515
Free energy at 298.15 K (Hartree): -435.32061
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -1715.350444783
Atomization energy at 298.15 K (kcal/mol): -1725.319052757
Atomization enthalpy at 298.15 K (kcal/mol): -1735.39496477
Atomization free energy at 298.15 K (kcal/mol): -1593.533377631