Molecule SMILES: CC(O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.52729, 1.27381, 1.22296
Dipole moment mu (Debye): 3.6365
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1036.6939
Zero-point vibrational energy (Hartree): 0.141591
Internal energy at 0 K (Hartree): -401.024471
Internal energy at 298.15 K (Hartree): -401.016294
Enthalpy at 298.15 K (Hartree): -401.01535
Free energy at 298.15 K (Hartree): -401.057078
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1615.9203887151
Atomization energy at 298.15 K (kcal/mol): -1625.897781815
Atomization enthalpy at 298.15 K (kcal/mol): -1635.381325332
Atomization free energy at 298.15 K (kcal/mol): -1502.375145201