Molecule SMILES: OCC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.17953, 1.30146, 1.09885
Dipole moment mu (Debye): 4.261
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2967
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1155.2644
Zero-point vibrational energy (Hartree): 0.111913
Internal energy at 0 K (Hartree): -416.809293
Internal energy at 298.15 K (Hartree): -416.800379
Enthalpy at 298.15 K (Hartree): -416.799435
Free energy at 298.15 K (Hartree): -416.843389
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1565.4605074981
Atomization energy at 298.15 K (kcal/mol): -1573.1989484861
Atomization enthalpy at 298.15 K (kcal/mol): -1581.495872484
Atomization free energy at 298.15 K (kcal/mol): -1463.7268658911