Molecule SMILES: CC(O)C(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.76255, 0.98717, 0.85384
Dipole moment mu (Debye): 3.4071
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1421.7988
Zero-point vibrational energy (Hartree): 0.169226
Internal energy at 0 K (Hartree): -440.271928
Internal energy at 298.15 K (Hartree): -440.262013
Enthalpy at 298.15 K (Hartree): -440.261069
Free energy at 298.15 K (Hartree): -440.308658
Heat capacity at 298.15 K (cal/mol K): 35.587
Atomization energy at 0 K (kcal/mol): -1867.0112124661
Atomization energy at 298.15 K (kcal/mol): -1878.564280665
Atomization enthalpy at 298.15 K (kcal/mol): -1889.826184688
Atomization free energy at 298.15 K (kcal/mol): -1733.555108382