Molecule SMILES: CC(CO)OC(=N)CO
Rotational constants A, B, C (GHz): 3.27831, 0.82616, 0.72723
Dipole moment mu (Debye): 2.846
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1588.1338
Zero-point vibrational energy (Hartree): 0.168388
Internal energy at 0 K (Hartree): -477.42186
Internal energy at 298.15 K (Hartree): -477.411029
Enthalpy at 298.15 K (Hartree): -477.410084
Free energy at 298.15 K (Hartree): -477.458808
Heat capacity at 298.15 K (cal/mol K): 37.753
Atomization energy at 0 K (kcal/mol): -1824.4190390911
Atomization energy at 298.15 K (kcal/mol): -1835.396681537
Atomization enthalpy at 298.15 K (kcal/mol): -1846.657958051
Atomization free energy at 298.15 K (kcal/mol): -1690.843708297