Molecule SMILES: CC(=O)C1=CNC(=O)C1
Rotational constants A, B, C (GHz): 4.10258, 1.01866, 0.82434
Dipole moment mu (Debye): 0.4496
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1318.0313
Zero-point vibrational energy (Hartree): 0.123632
Internal energy at 0 K (Hartree): -437.961505
Internal energy at 298.15 K (Hartree): -437.952986
Enthalpy at 298.15 K (Hartree): -437.952041
Free energy at 298.15 K (Hartree): -437.995175
Heat capacity at 298.15 K (cal/mol K): 30.92
Atomization energy at 0 K (kcal/mol): -1672.903225987
Atomization energy at 298.15 K (kcal/mol): -1681.778085774
Atomization enthalpy at 298.15 K (kcal/mol): -1690.667378268
Atomization free energy at 298.15 K (kcal/mol): -1564.2688679071