Molecule SMILES: C#CCCOC(=O)CN
Rotational constants A, B, C (GHz): 7.22692, 0.56989, 0.53491
Dipole moment mu (Debye): 1.3308
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1993.9462
Zero-point vibrational energy (Hartree): 0.145039
Internal energy at 0 K (Hartree): -439.07816
Internal energy at 298.15 K (Hartree): -439.067527
Enthalpy at 298.15 K (Hartree): -439.066582
Free energy at 298.15 K (Hartree): -439.116079
Heat capacity at 298.15 K (cal/mol K): 35.935
Atomization energy at 0 K (kcal/mol): -1745.7626684681
Atomization energy at 298.15 K (kcal/mol): -1755.088079717
Atomization enthalpy at 298.15 K (kcal/mol): -1765.163364221
Atomization free energy at 298.15 K (kcal/mol): -1626.423634357