Molecule SMILES: OCCC1OCOC1=N
Rotational constants A, B, C (GHz): 3.05815, 0.98532, 0.81599
Dipole moment mu (Debye): 2.4264
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1396.4891
Zero-point vibrational energy (Hartree): 0.147654
Internal energy at 0 K (Hartree): -476.226039
Internal energy at 298.15 K (Hartree): -476.216978
Enthalpy at 298.15 K (Hartree): -476.216034
Free energy at 298.15 K (Hartree): -476.260849
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1701.8822191161
Atomization energy at 298.15 K (kcal/mol): -1712.193447004
Atomization enthalpy at 298.15 K (kcal/mol): -1722.269359017
Atomization free energy at 298.15 K (kcal/mol): -1580.336235852