Molecule SMILES: C1C2OCC11N=COC21
Rotational constants A, B, C (GHz): 3.67743, 1.77722, 1.54917
Dipole moment mu (Debye): 0.8377
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 859.4395
Zero-point vibrational energy (Hartree): 0.127583
Internal energy at 0 K (Hartree): -437.845735
Internal energy at 298.15 K (Hartree): -437.839819
Enthalpy at 298.15 K (Hartree): -437.838875
Free energy at 298.15 K (Hartree): -437.8757
Heat capacity at 298.15 K (cal/mol K): 25.013
Atomization energy at 0 K (kcal/mol): -1600.256509057
Atomization energy at 298.15 K (kcal/mol): -1610.764774771
Atomization enthalpy at 298.15 K (kcal/mol): -1619.654694774
Atomization free energy at 298.15 K (kcal/mol): -1489.297230132