Molecule SMILES: CCOC(=N)C(C)(C)O
Rotational constants A, B, C (GHz): 2.81765, 0.9896, 0.87568
Dipole moment mu (Debye): 1.1238
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1472.1223
Zero-point vibrational energy (Hartree): 0.191135
Internal energy at 0 K (Hartree): -441.504546
Internal energy at 298.15 K (Hartree): -441.493585
Enthalpy at 298.15 K (Hartree): -441.492641
Free energy at 298.15 K (Hartree): -441.540648
Heat capacity at 298.15 K (cal/mol K): 40.155
Atomization energy at 0 K (kcal/mol): -2012.6384811141
Atomization energy at 298.15 K (kcal/mol): -2025.3122803871
Atomization enthalpy at 298.15 K (kcal/mol): -2037.76017642
Atomization free energy at 298.15 K (kcal/mol): -1865.417339606