Molecule SMILES: CCOC(=NC)C(C)O
Rotational constants A, B, C (GHz): 1.87422, 1.1709, 0.84013
Dipole moment mu (Debye): 1.3456
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1508.817
Zero-point vibrational energy (Hartree): 0.190986
Internal energy at 0 K (Hartree): -441.491968
Internal energy at 298.15 K (Hartree): -441.480593
Enthalpy at 298.15 K (Hartree): -441.479649
Free energy at 298.15 K (Hartree): -441.529262
Heat capacity at 298.15 K (cal/mol K): 39.865
Atomization energy at 0 K (kcal/mol): -2004.745672912
Atomization energy at 298.15 K (kcal/mol): -2017.159683459
Atomization enthalpy at 298.15 K (kcal/mol): -2029.607579492
Atomization free energy at 298.15 K (kcal/mol): -1858.2725221321