Molecule SMILES: CC(O)COC(=O)CN
Rotational constants A, B, C (GHz): 4.17817, 0.79029, 0.73814
Dipole moment mu (Debye): 2.0921
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1607.2806
Zero-point vibrational energy (Hartree): 0.169144
Internal energy at 0 K (Hartree): -477.451223
Internal energy at 298.15 K (Hartree): -477.440558
Enthalpy at 298.15 K (Hartree): -477.439614
Free energy at 298.15 K (Hartree): -477.48808
Heat capacity at 298.15 K (cal/mol K): 37.456
Atomization energy at 0 K (kcal/mol): -1842.8445858581
Atomization energy at 298.15 K (kcal/mol): -1853.926394798
Atomization enthalpy at 298.15 K (kcal/mol): -1865.188298821
Atomization free energy at 298.15 K (kcal/mol): -1709.212151745