Molecule SMILES: CCOC(=N)C1CO1
Rotational constants A, B, C (GHz): 5.77803, 1.02941, 0.93429
Dipole moment mu (Debye): 2.1398
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1258.0173
Zero-point vibrational energy (Hartree): 0.141082
Internal energy at 0 K (Hartree): -400.984661
Internal energy at 298.15 K (Hartree): -400.976131
Enthalpy at 298.15 K (Hartree): -400.975187
Free energy at 298.15 K (Hartree): -401.01842
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1590.939255425
Atomization energy at 298.15 K (kcal/mol): -1600.695137848
Atomization enthalpy at 298.15 K (kcal/mol): -1610.178681365
Atomization free energy at 298.15 K (kcal/mol): -1478.116902279