Molecule SMILES: OCC(CC#C)CC#N
Rotational constants A, B, C (GHz): 3.29245, 0.87226, 0.73042
Dipole moment mu (Debye): 5.0457
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1499.0111
Zero-point vibrational energy (Hartree): 0.145353
Internal energy at 0 K (Hartree): -401.925958
Internal energy at 298.15 K (Hartree): -401.915929
Enthalpy at 298.15 K (Hartree): -401.914985
Free energy at 298.15 K (Hartree): -401.961513
Heat capacity at 298.15 K (cal/mol K): 35.818
Atomization energy at 0 K (kcal/mol): -1786.930396413
Atomization energy at 298.15 K (kcal/mol): -1796.635450607
Atomization enthalpy at 298.15 K (kcal/mol): -1806.71136262
Atomization free energy at 298.15 K (kcal/mol): -1666.3639546981