Molecule SMILES: Cc1nc(on1)C(=O)C
Rotational constants A, B, C (GHz): 4.35947, 1.08384, 0.87744
Dipole moment mu (Debye): 1.5176
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1279.1662
Zero-point vibrational energy (Hartree): 0.110834
Internal energy at 0 K (Hartree): -453.972723
Internal energy at 298.15 K (Hartree): -453.964084
Enthalpy at 298.15 K (Hartree): -453.96314
Free energy at 298.15 K (Hartree): -454.006853
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1531.338450605
Atomization energy at 298.15 K (kcal/mol): -1539.2488290591
Atomization enthalpy at 298.15 K (kcal/mol): -1547.5457530571
Atomization free energy at 298.15 K (kcal/mol): -1429.370120632