Molecule SMILES: C1COC(=N1)C2COC2
Rotational constants A, B, C (GHz): 4.35226, 1.03692, 0.92138
Dipole moment mu (Debye): 2.8052
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1282.4469
Zero-point vibrational energy (Hartree): 0.149346
Internal energy at 0 K (Hartree): -439.077051
Internal energy at 298.15 K (Hartree): -439.068848
Enthalpy at 298.15 K (Hartree): -439.067903
Free energy at 298.15 K (Hartree): -439.111687
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1745.066760987
Atomization energy at 298.15 K (kcal/mol): -1755.9170191061
Atomization enthalpy at 298.15 K (kcal/mol): -1765.99230361
Atomization free energy at 298.15 K (kcal/mol): -1623.667614829