Molecule SMILES: OCC1(NC1C#N)C#N
Rotational constants A, B, C (GHz): 2.45033, 1.23853, 0.96724
Dipole moment mu (Debye): 2.018
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2954
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1185.267
Zero-point vibrational energy (Hartree): 0.10052
Internal energy at 0 K (Hartree): -432.848761
Internal energy at 298.15 K (Hartree): -432.839996
Enthalpy at 298.15 K (Hartree): -432.839051
Free energy at 298.15 K (Hartree): -432.882825
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1441.6228613661
Atomization energy at 298.15 K (kcal/mol): -1448.565620942
Atomization enthalpy at 298.15 K (kcal/mol): -1456.268921426
Atomization free energy at 298.15 K (kcal/mol): -1346.2465134381