Molecule SMILES: CCOC(=N)OCC
Rotational constants A, B, C (GHz): 5.73649, 0.89495, 0.78947
Dipole moment mu (Debye): 1.4112
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1488.4609
Zero-point vibrational energy (Hartree): 0.163542
Internal energy at 0 K (Hartree): -402.217281
Internal energy at 298.15 K (Hartree): -402.207607
Enthalpy at 298.15 K (Hartree): -402.206663
Free energy at 298.15 K (Hartree): -402.252679
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -1736.567779091
Atomization energy at 298.15 K (kcal/mol): -1747.382896706
Atomization enthalpy at 298.15 K (kcal/mol): -1758.052432233
Atomization free energy at 298.15 K (kcal/mol): -1611.402951424