Molecule SMILES: CCOC(=N)C(C)OC
Rotational constants A, B, C (GHz): 2.95668, 0.85414, 0.77217
Dipole moment mu (Debye): 1.5053
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1621.5515
Zero-point vibrational energy (Hartree): 0.191642
Internal energy at 0 K (Hartree): -441.492669
Internal energy at 298.15 K (Hartree): -441.481638
Enthalpy at 298.15 K (Hartree): -441.480694
Free energy at 298.15 K (Hartree): -441.529431
Heat capacity at 298.15 K (cal/mol K): 38.718
Atomization energy at 0 K (kcal/mol): -2005.185556721
Atomization energy at 298.15 K (kcal/mol): -2017.815430364
Atomization enthalpy at 298.15 K (kcal/mol): -2030.2633263971
Atomization free energy at 298.15 K (kcal/mol): -1858.378571153