Molecule SMILES: c1nc(c(o1)N)OC=O
Rotational constants A, B, C (GHz): 3.51781, 1.13695, 0.87547
Dipole moment mu (Debye): 4.1278
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1212.2224
Zero-point vibrational energy (Hartree): 0.089165
Internal energy at 0 K (Hartree): -489.921383
Internal energy at 298.15 K (Hartree): -489.913324
Enthalpy at 298.15 K (Hartree): -489.91238
Free energy at 298.15 K (Hartree): -489.954998
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1362.788905696
Atomization energy at 298.15 K (kcal/mol): -1369.285506373
Atomization enthalpy at 298.15 K (kcal/mol): -1376.396438361
Atomization free energy at 298.15 K (kcal/mol): -1273.612346688