Molecule SMILES: CNc1nc(=O)cco1
Rotational constants A, B, C (GHz): 2.97826, 1.38589, 0.95167
Dipole moment mu (Debye): 6.043
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1172.4368
Zero-point vibrational energy (Hartree): 0.113545
Internal energy at 0 K (Hartree): -454.00266
Internal energy at 298.15 K (Hartree): -453.994364
Enthalpy at 298.15 K (Hartree): -453.99342
Free energy at 298.15 K (Hartree): -454.036441
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1550.124187538
Atomization energy at 298.15 K (kcal/mol): -1558.249801579
Atomization enthalpy at 298.15 K (kcal/mol): -1566.546725577
Atomization free energy at 298.15 K (kcal/mol): -1447.936856924