Molecule SMILES: OC1COCCC1C#C
Rotational constants A, B, C (GHz): 2.05238, 1.64982, 1.19233
Dipole moment mu (Debye): 0.6226
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1108.0841
Zero-point vibrational energy (Hartree): 0.159218
Internal energy at 0 K (Hartree): -422.992947
Internal energy at 298.15 K (Hartree): -422.984208
Enthalpy at 298.15 K (Hartree): -422.983264
Free energy at 298.15 K (Hartree): -423.025934
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1840.8949153951
Atomization energy at 298.15 K (kcal/mol): -1852.2980089431
Atomization enthalpy at 298.15 K (kcal/mol): -1862.966916961
Atomization free energy at 298.15 K (kcal/mol): -1712.083632929