Molecule SMILES: CCOC(=N)C(C)CO
Rotational constants A, B, C (GHz): 2.63374, 0.87936, 0.70139
Dipole moment mu (Debye): 1.5714
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1675.4316
Zero-point vibrational energy (Hartree): 0.191983
Internal energy at 0 K (Hartree): -441.496226
Internal energy at 298.15 K (Hartree): -441.485123
Enthalpy at 298.15 K (Hartree): -441.484179
Free energy at 298.15 K (Hartree): -441.533325
Heat capacity at 298.15 K (cal/mol K): 39.164
Atomization energy at 0 K (kcal/mol): -2007.417606234
Atomization energy at 298.15 K (kcal/mol): -2020.0022992291
Atomization enthalpy at 298.15 K (kcal/mol): -2032.450195262
Atomization free energy at 298.15 K (kcal/mol): -1860.822091199