Molecule SMILES: OCC1COC(=N)CN1
Rotational constants A, B, C (GHz): 4.10068, 0.98744, 0.82982
Dipole moment mu (Debye): 1.6933
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1356.2978
Zero-point vibrational energy (Hartree): 0.16158
Internal energy at 0 K (Hartree): -456.340898
Internal energy at 298.15 K (Hartree): -456.332367
Enthalpy at 298.15 K (Hartree): -456.331423
Free energy at 298.15 K (Hartree): -456.374433
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1761.6863368521
Atomization energy at 298.15 K (kcal/mol): -1773.218697254
Atomization enthalpy at 298.15 K (kcal/mol): -1783.887605272
Atomization free energy at 298.15 K (kcal/mol): -1632.60271548