Molecule SMILES: OCC#CC(CO)C#N
Rotational constants A, B, C (GHz): 3.19192, 0.66756, 0.57866
Dipole moment mu (Debye): 1.8349
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1843.3746
Zero-point vibrational energy (Hartree): 0.122293
Internal energy at 0 K (Hartree): -437.849619
Internal energy at 298.15 K (Hartree): -437.839381
Enthalpy at 298.15 K (Hartree): -437.838437
Free energy at 298.15 K (Hartree): -437.886933
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -1602.6937540131
Atomization energy at 298.15 K (kcal/mol): -1610.489925829
Atomization enthalpy at 298.15 K (kcal/mol): -1619.379845832
Atomization free energy at 298.15 K (kcal/mol): -1496.3460387291