Molecule SMILES: OCC#CC1OC1C#N
Rotational constants A, B, C (GHz): 3.19652, 0.77796, 0.65917
Dipole moment mu (Debye): 2.5627
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1614.1722
Zero-point vibrational energy (Hartree): 0.098797
Internal energy at 0 K (Hartree): -436.624808
Internal energy at 298.15 K (Hartree): -436.61562
Enthalpy at 298.15 K (Hartree): -436.614675
Free energy at 298.15 K (Hartree): -436.660882
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1461.965448128
Atomization energy at 298.15 K (kcal/mol): -1468.6433989061
Atomization enthalpy at 298.15 K (kcal/mol): -1476.34669939
Atomization free energy at 298.15 K (kcal/mol): -1368.2105834561