Molecule SMILES: OC(C#N)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.06682, 1.53649, 1.2785
Dipole moment mu (Debye): 4.8103
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.3052
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1031.1319
Zero-point vibrational energy (Hartree): 0.086303
Internal energy at 0 K (Hartree): -452.711323
Internal energy at 298.15 K (Hartree): -452.702299
Enthalpy at 298.15 K (Hartree): -452.701355
Free energy at 298.15 K (Hartree): -452.745571
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1367.650217919
Atomization energy at 298.15 K (kcal/mol): -1373.54189992
Atomization enthalpy at 298.15 K (kcal/mol): -1380.652831908
Atomization free energy at 298.15 K (kcal/mol): -1279.12689578