Molecule SMILES: CC(O)CC1=CON=N1
Rotational constants A, B, C (GHz): 4.4754, 0.91869, 0.78849
Dipole moment mu (Debye): 4.3391
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1405.3786
Zero-point vibrational energy (Hartree): 0.134638
Internal energy at 0 K (Hartree): -455.125847
Internal energy at 298.15 K (Hartree): -455.117139
Enthalpy at 298.15 K (Hartree): -455.116195
Free energy at 298.15 K (Hartree): -455.160075
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1627.0825188071
Atomization energy at 298.15 K (kcal/mol): -1636.7267046281
Atomization enthalpy at 298.15 K (kcal/mol): -1646.2096206361
Atomization free energy at 298.15 K (kcal/mol): -1511.8047229441