Molecule SMILES: CC(O)CC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.36018, 0.79465, 0.72283
Dipole moment mu (Debye): 2.8319
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1601.0921
Zero-point vibrational energy (Hartree): 0.169764
Internal energy at 0 K (Hartree): -440.283007
Internal energy at 298.15 K (Hartree): -440.273348
Enthalpy at 298.15 K (Hartree): -440.272403
Free energy at 298.15 K (Hartree): -440.318324
Heat capacity at 298.15 K (cal/mol K): 35.169
Atomization energy at 0 K (kcal/mol): -1873.9633846771
Atomization energy at 298.15 K (kcal/mol): -1885.6770951801
Atomization enthalpy at 298.15 K (kcal/mol): -1896.938371694
Atomization free energy at 298.15 K (kcal/mol): -1739.620610376