Molecule SMILES: c1c(nc([nH]1)OC=O)N
Rotational constants A, B, C (GHz): 4.67646, 0.94579, 0.79004
Dipole moment mu (Debye): 4.2403
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1340.3831
Zero-point vibrational energy (Hartree): 0.101597
Internal energy at 0 K (Hartree): -470.057893
Internal energy at 298.15 K (Hartree): -470.049576
Enthalpy at 298.15 K (Hartree): -470.048631
Free energy at 298.15 K (Hartree): -470.091525
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1436.179220791
Atomization energy at 298.15 K (kcal/mol): -1443.40247689
Atomization enthalpy at 298.15 K (kcal/mol): -1451.105777374
Atomization free energy at 298.15 K (kcal/mol): -1340.275765303