Molecule SMILES: C(C(C#N)(C#N)O)O
Rotational constants A, B, C (GHz): 2.58526, 1.84263, 1.41147
Dipole moment mu (Debye): 3.8758
Isotropic polarizability alpha (Bohr^3): 55.3
HOMO energy (Hartree): -0.3201
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 881.9431
Zero-point vibrational energy (Hartree): 0.082176
Internal energy at 0 K (Hartree): -414.656544
Internal energy at 298.15 K (Hartree): -414.648417
Enthalpy at 298.15 K (Hartree): -414.647473
Free energy at 298.15 K (Hartree): -414.689083
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1237.1239533561
Atomization energy at 298.15 K (kcal/mol): -1242.689330677
Atomization enthalpy at 298.15 K (kcal/mol): -1249.207894169
Atomization free energy at 298.15 K (kcal/mol): -1156.655336741