Molecule SMILES: OCC1(CN1)C#CC#N
Rotational constants A, B, C (GHz): 2.9715, 0.8512, 0.71256
Dipole moment mu (Debye): 4.9638
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1522.9071
Zero-point vibrational energy (Hartree): 0.112021
Internal energy at 0 K (Hartree): -416.755513
Internal energy at 298.15 K (Hartree): -416.74648
Enthalpy at 298.15 K (Hartree): -416.745536
Free energy at 298.15 K (Hartree): -416.790272
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1531.713073478
Atomization energy at 298.15 K (kcal/mol): -1539.376840895
Atomization enthalpy at 298.15 K (kcal/mol): -1547.673764893
Atomization free energy at 298.15 K (kcal/mol): -1430.395470338