Molecule SMILES: CC(O)C(C)(O)C1CN1
Rotational constants A, B, C (GHz): 2.52296, 1.18082, 1.09315
Dipole moment mu (Debye): 2.5032
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1262.5137
Zero-point vibrational energy (Hartree): 0.191774
Internal energy at 0 K (Hartree): -441.453885
Internal energy at 298.15 K (Hartree): -441.443324
Enthalpy at 298.15 K (Hartree): -441.44238
Free energy at 298.15 K (Hartree): -441.488882
Heat capacity at 298.15 K (cal/mol K): 39.75
Atomization energy at 0 K (kcal/mol): -1980.8482476651
Atomization energy at 298.15 K (kcal/mol): -1993.7730505381
Atomization enthalpy at 298.15 K (kcal/mol): -2006.220946571
Atomization free energy at 298.15 K (kcal/mol): -1832.9337087121