Molecule SMILES: CCOC(=N)C(=N)OC
Rotational constants A, B, C (GHz): 4.33554, 0.81385, 0.69418
Dipole moment mu (Debye): 2.6439
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1645.1344
Zero-point vibrational energy (Hartree): 0.157532
Internal energy at 0 K (Hartree): -456.351159
Internal energy at 298.15 K (Hartree): -456.340922
Enthalpy at 298.15 K (Hartree): -456.339978
Free energy at 298.15 K (Hartree): -456.387645
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -1768.125206701
Atomization energy at 298.15 K (kcal/mol): -1778.587036749
Atomization enthalpy at 298.15 K (kcal/mol): -1789.255944767
Atomization free energy at 298.15 K (kcal/mol): -1640.8933643881