Molecule SMILES: c1cnc([nH]c1=O)CO
Rotational constants A, B, C (GHz): 3.82747, 1.15626, 0.89294
Dipole moment mu (Debye): 0.6467
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1214.5441
Zero-point vibrational energy (Hartree): 0.114533
Internal energy at 0 K (Hartree): -454.014497
Internal energy at 298.15 K (Hartree): -454.0068
Enthalpy at 298.15 K (Hartree): -454.005855
Free energy at 298.15 K (Hartree): -454.047271
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1557.5520115711
Atomization energy at 298.15 K (kcal/mol): -1566.053503503
Atomization enthalpy at 298.15 K (kcal/mol): -1574.349799992
Atomization free energy at 298.15 K (kcal/mol): -1454.7327793941