Molecule SMILES: CC(O)C1=CCNC1=O
Rotational constants A, B, C (GHz): 2.78194, 1.337, 1.08491
Dipole moment mu (Debye): 4.7894
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1162.6995
Zero-point vibrational energy (Hartree): 0.148232
Internal energy at 0 K (Hartree): -439.140389
Internal energy at 298.15 K (Hartree): -439.131697
Enthalpy at 298.15 K (Hartree): -439.130753
Free energy at 298.15 K (Hartree): -439.173846
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1784.8119260291
Atomization energy at 298.15 K (kcal/mol): -1795.3553322471
Atomization enthalpy at 298.15 K (kcal/mol): -1805.43124426
Atomization free energy at 298.15 K (kcal/mol): -1662.6729467601