Molecule SMILES: CCOC(=N)COC=O
Rotational constants A, B, C (GHz): 5.93283, 0.61265, 0.58419
Dipole moment mu (Debye): 3.9497
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1880.7222
Zero-point vibrational energy (Hartree): 0.145275
Internal energy at 0 K (Hartree): -476.250842
Internal energy at 298.15 K (Hartree): -476.240762
Enthalpy at 298.15 K (Hartree): -476.239818
Free energy at 298.15 K (Hartree): -476.287738
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1717.446324843
Atomization energy at 298.15 K (kcal/mol): -1727.11812106
Atomization enthalpy at 298.15 K (kcal/mol): -1737.194033073
Atomization free energy at 298.15 K (kcal/mol): -1597.209325353