Molecule SMILES: CC(=O)Cc1ncon1
Rotational constants A, B, C (GHz): 4.75536, 0.94605, 0.91941
Dipole moment mu (Debye): 2.6285
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1285.9168
Zero-point vibrational energy (Hartree): 0.111458
Internal energy at 0 K (Hartree): -453.966891
Internal energy at 298.15 K (Hartree): -453.958516
Enthalpy at 298.15 K (Hartree): -453.957572
Free energy at 298.15 K (Hartree): -454.001528
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1527.678818117
Atomization energy at 298.15 K (kcal/mol): -1535.754858947
Atomization enthalpy at 298.15 K (kcal/mol): -1544.051782945
Atomization free energy at 298.15 K (kcal/mol): -1426.0286352071