Molecule SMILES: C(#N)C(C#N)O
Rotational constants A, B, C (GHz): 5.87397, 2.89114, 2.05305
Dipole moment mu (Debye): 2.3093
Isotropic polarizability alpha (Bohr^3): 40.41
HOMO energy (Hartree): -0.3463
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 546.2842
Zero-point vibrational energy (Hartree): 0.04917
Internal energy at 0 K (Hartree): -300.148891
Internal energy at 298.15 K (Hartree): -300.142982
Enthalpy at 298.15 K (Hartree): -300.142038
Free energy at 298.15 K (Hartree): -300.178386
Heat capacity at 298.15 K (cal/mol K): 19.442
Atomization energy at 0 K (kcal/mol): -863.281701552
Atomization energy at 298.15 K (kcal/mol): -866.68405535
Atomization enthalpy at 298.15 K (kcal/mol): -870.83188984
Atomization free energy at 298.15 K (kcal/mol): -812.784169795