Molecule SMILES: c1([nH]c(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 7.48635, 2.21265, 1.71359
Dipole moment mu (Debye): 3.8827
Isotropic polarizability alpha (Bohr^3): 48.24
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 660.9295
Zero-point vibrational energy (Hartree): 0.081015
Internal energy at 0 K (Hartree): -372.796889
Internal energy at 298.15 K (Hartree): -372.790688
Enthalpy at 298.15 K (Hartree): -372.789744
Free energy at 298.15 K (Hartree): -372.826706
Heat capacity at 298.15 K (cal/mol K): 22.596
Atomization energy at 0 K (kcal/mol): -1068.16464507
Atomization energy at 298.15 K (kcal/mol): -1074.048796963
Atomization enthalpy at 298.15 K (kcal/mol): -1079.974991959
Atomization free energy at 298.15 K (kcal/mol): -994.754877196