Molecule SMILES: CC(O)C1CC(=O)N1C
Rotational constants A, B, C (GHz): 2.70345, 1.22649, 1.0405
Dipole moment mu (Debye): 5.1908
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1237.785
Zero-point vibrational energy (Hartree): 0.169187
Internal energy at 0 K (Hartree): -440.30939
Internal energy at 298.15 K (Hartree): -440.299346
Enthalpy at 298.15 K (Hartree): -440.298401
Free energy at 298.15 K (Hartree): -440.344849
Heat capacity at 298.15 K (cal/mol K): 35.934
Atomization energy at 0 K (kcal/mol): -1890.5189546241
Atomization energy at 298.15 K (kcal/mol): -1901.991074162
Atomization enthalpy at 298.15 K (kcal/mol): -1913.252350676
Atomization free energy at 298.15 K (kcal/mol): -1756.265286601