Molecule SMILES: C(COC(C#N)C#N)O
Rotational constants A, B, C (GHz): 2.36819, 0.96642, 0.78418
Dipole moment mu (Debye): 4.0362
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1434.8373
Zero-point vibrational energy (Hartree): 0.110544
Internal energy at 0 K (Hartree): -453.930345
Internal energy at 298.15 K (Hartree): -453.920767
Enthalpy at 298.15 K (Hartree): -453.919823
Free energy at 298.15 K (Hartree): -453.966233
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1504.7458742031
Atomization energy at 298.15 K (kcal/mol): -1512.0670217061
Atomization enthalpy at 298.15 K (kcal/mol): -1520.363945704
Atomization free energy at 298.15 K (kcal/mol): -1403.880705052