Molecule SMILES: OCC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.01645, 1.42419, 1.13933
Dipole moment mu (Debye): 5.1848
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1119.9086
Zero-point vibrational energy (Hartree): 0.112382
Internal energy at 0 K (Hartree): -416.811302
Internal energy at 298.15 K (Hartree): -416.802467
Enthalpy at 298.15 K (Hartree): -416.801522
Free energy at 298.15 K (Hartree): -416.845466
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1566.7211730791
Atomization energy at 298.15 K (kcal/mol): -1574.509187278
Atomization enthalpy at 298.15 K (kcal/mol): -1582.805483767
Atomization free energy at 298.15 K (kcal/mol): -1465.0302020841