Molecule SMILES: C#CCCOC(=O)C#N
Rotational constants A, B, C (GHz): 6.23251, 0.63512, 0.58054
Dipole moment mu (Debye): 3.8519
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1759.892
Zero-point vibrational energy (Hartree): 0.098147
Internal energy at 0 K (Hartree): -436.680422
Internal energy at 298.15 K (Hartree): -436.671022
Enthalpy at 298.15 K (Hartree): -436.670078
Free energy at 298.15 K (Hartree): -436.716387
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1496.8637336541
Atomization energy at 298.15 K (kcal/mol): -1503.408652524
Atomization enthalpy at 298.15 K (kcal/mol): -1511.112580517
Atomization free energy at 298.15 K (kcal/mol): -1403.040470501