Molecule SMILES: CCC#CC1COC1C
Rotational constants A, B, C (GHz): 3.72274, 0.7164, 0.64387
Dipole moment mu (Debye): 1.9135
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1817.9444
Zero-point vibrational energy (Hartree): 0.180874
Internal energy at 0 K (Hartree): -387.054659
Internal energy at 298.15 K (Hartree): -387.044307
Enthalpy at 298.15 K (Hartree): -387.043363
Free energy at 298.15 K (Hartree): -387.092413
Heat capacity at 298.15 K (cal/mol K): 36.158
Atomization energy at 0 K (kcal/mol): -2015.9529836521
Atomization energy at 298.15 K (kcal/mol): -2028.1216381801
Atomization enthalpy at 298.15 K (kcal/mol): -2039.976538208
Atomization free energy at 298.15 K (kcal/mol): -1877.0180984891