Molecule SMILES: N#CC1OC11CC2OC12
Rotational constants A, B, C (GHz): 3.85545, 1.15307, 1.08044
Dipole moment mu (Debye): 3.749
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1100.3263
Zero-point vibrational energy (Hartree): 0.09974
Internal energy at 0 K (Hartree): -436.621359
Internal energy at 298.15 K (Hartree): -436.614005
Enthalpy at 298.15 K (Hartree): -436.613061
Free energy at 298.15 K (Hartree): -436.653582
Heat capacity at 298.15 K (cal/mol K): 27.441
Atomization energy at 0 K (kcal/mol): -1459.801169587
Atomization energy at 298.15 K (kcal/mol): -1467.629971871
Atomization enthalpy at 298.15 K (kcal/mol): -1475.333899864
Atomization free energy at 298.15 K (kcal/mol): -1363.629767756