Molecule SMILES: CC(=O)Nc1ncon1
Rotational constants A, B, C (GHz): 5.16597, 1.00269, 0.84414
Dipole moment mu (Debye): 4.3149
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1284.6604
Zero-point vibrational energy (Hartree): 0.100949
Internal energy at 0 K (Hartree): -470.035767
Internal energy at 298.15 K (Hartree): -470.027643
Enthalpy at 298.15 K (Hartree): -470.026698
Free energy at 298.15 K (Hartree): -470.069833
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -1422.294956657
Atomization energy at 298.15 K (kcal/mol): -1429.639321993
Atomization enthalpy at 298.15 K (kcal/mol): -1437.342622477
Atomization free energy at 298.15 K (kcal/mol): -1326.6638400751