Molecule SMILES: CC(CO)OC(=O)CN
Rotational constants A, B, C (GHz): 3.31325, 0.8195, 0.72734
Dipole moment mu (Debye): 0.3741
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1604.212
Zero-point vibrational energy (Hartree): 0.168911
Internal energy at 0 K (Hartree): -477.449759
Internal energy at 298.15 K (Hartree): -477.438882
Enthalpy at 298.15 K (Hartree): -477.437938
Free energy at 298.15 K (Hartree): -477.48726
Heat capacity at 298.15 K (cal/mol K): 37.607
Atomization energy at 0 K (kcal/mol): -1841.9259126821
Atomization energy at 298.15 K (kcal/mol): -1852.874689714
Atomization enthalpy at 298.15 K (kcal/mol): -1864.136593737
Atomization free energy at 298.15 K (kcal/mol): -1708.697594365