Molecule SMILES: OCC(OCC#C)C#N
Rotational constants A, B, C (GHz): 2.53852, 0.95866, 0.7806
Dipole moment mu (Debye): 3.9754
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1446.4785
Zero-point vibrational energy (Hartree): 0.121128
Internal energy at 0 K (Hartree): -437.8357
Internal energy at 298.15 K (Hartree): -437.825818
Enthalpy at 298.15 K (Hartree): -437.824874
Free energy at 298.15 K (Hartree): -437.871533
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1593.959456242
Atomization energy at 298.15 K (kcal/mol): -1601.979021262
Atomization enthalpy at 298.15 K (kcal/mol): -1610.868941265
Atomization free energy at 298.15 K (kcal/mol): -1486.682400129