Molecule SMILES: CCOC(C)C(=N)OC
Rotational constants A, B, C (GHz): 2.04268, 1.13498, 0.79618
Dipole moment mu (Debye): 2.8611
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1533.3595
Zero-point vibrational energy (Hartree): 0.191188
Internal energy at 0 K (Hartree): -441.483823
Internal energy at 298.15 K (Hartree): -441.472701
Enthalpy at 298.15 K (Hartree): -441.471757
Free energy at 298.15 K (Hartree): -441.521212
Heat capacity at 298.15 K (cal/mol K): 38.904
Atomization energy at 0 K (kcal/mol): -1999.634612107
Atomization energy at 298.15 K (kcal/mol): -2012.2073824311
Atomization enthalpy at 298.15 K (kcal/mol): -2024.655278464
Atomization free energy at 298.15 K (kcal/mol): -1853.2210746821