Molecule SMILES: CCOC(=N)C(=O)CC
Rotational constants A, B, C (GHz): 3.1916, 0.89027, 0.74517
Dipole moment mu (Debye): 2.6736
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1590.0653
Zero-point vibrational energy (Hartree): 0.168511
Internal energy at 0 K (Hartree): -440.319452
Internal energy at 298.15 K (Hartree): -440.309011
Enthalpy at 298.15 K (Hartree): -440.308067
Free energy at 298.15 K (Hartree): -440.355811
Heat capacity at 298.15 K (cal/mol K): 36.571
Atomization energy at 0 K (kcal/mol): -1896.8329501821
Atomization energy at 298.15 K (kcal/mol): -1908.0559486471
Atomization enthalpy at 298.15 K (kcal/mol): -1919.31785267
Atomization free energy at 298.15 K (kcal/mol): -1763.1440402591