Molecule SMILES: CCOC(=N)CC(C)O
Rotational constants A, B, C (GHz): 4.18634, 0.68497, 0.60818
Dipole moment mu (Debye): 2.537
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1893.7433
Zero-point vibrational energy (Hartree): 0.191996
Internal energy at 0 K (Hartree): -441.502604
Internal energy at 298.15 K (Hartree): -441.491725
Enthalpy at 298.15 K (Hartree): -441.490781
Free energy at 298.15 K (Hartree): -441.539215
Heat capacity at 298.15 K (cal/mol K): 38.995
Atomization energy at 0 K (kcal/mol): -2011.4198586361
Atomization energy at 298.15 K (kcal/mol): -2024.145113647
Atomization enthalpy at 298.15 K (kcal/mol): -2036.59300968
Atomization free energy at 298.15 K (kcal/mol): -1864.5181192091