Molecule SMILES: N=COC1OCC2OC12
Rotational constants A, B, C (GHz): 4.33216, 1.05836, 0.93808
Dipole moment mu (Debye): 4.9467
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1232.3347
Zero-point vibrational energy (Hartree): 0.124101
Internal energy at 0 K (Hartree): -474.992791
Internal energy at 298.15 K (Hartree): -474.98485
Enthalpy at 298.15 K (Hartree): -474.983905
Free energy at 298.15 K (Hartree): -475.026476
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1555.8596197981
Atomization energy at 298.15 K (kcal/mol): -1565.096552278
Atomization enthalpy at 298.15 K (kcal/mol): -1573.985844772
Atomization free energy at 298.15 K (kcal/mol): -1446.978650681