Molecule SMILES: OC(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 3.99113, 1.28478, 1.22394
Dipole moment mu (Debye): 1.2004
Isotropic polarizability alpha (Bohr^3): 55.38
HOMO energy (Hartree): -0.3183
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 970.6262
Zero-point vibrational energy (Hartree): 0.082016
Internal energy at 0 K (Hartree): -414.658883
Internal energy at 298.15 K (Hartree): -414.650346
Enthalpy at 298.15 K (Hartree): -414.649402
Free energy at 298.15 K (Hartree): -414.692631
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1238.591696907
Atomization energy at 298.15 K (kcal/mol): -1243.899795538
Atomization enthalpy at 298.15 K (kcal/mol): -1250.41835903
Atomization free energy at 298.15 K (kcal/mol): -1158.881738673