Molecule SMILES: C1OC23COC2=NCC13
Rotational constants A, B, C (GHz): 2.74143, 2.04991, 1.36602
Dipole moment mu (Debye): 3.6929
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 920.2395
Zero-point vibrational energy (Hartree): 0.126256
Internal energy at 0 K (Hartree): -437.828876
Internal energy at 298.15 K (Hartree): -437.82219
Enthalpy at 298.15 K (Hartree): -437.821246
Free energy at 298.15 K (Hartree): -437.859978
Heat capacity at 298.15 K (cal/mol K): 26.233
Atomization energy at 0 K (kcal/mol): -1589.6773348261
Atomization energy at 298.15 K (kcal/mol): -1599.70241861
Atomization enthalpy at 298.15 K (kcal/mol): -1608.592338613
Atomization free energy at 298.15 K (kcal/mol): -1479.431533634