Molecule SMILES: CCC1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 3.51713, 1.01824, 0.85567
Dipole moment mu (Debye): 1.5822
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1389.3656
Zero-point vibrational energy (Hartree): 0.157492
Internal energy at 0 K (Hartree): -385.85985
Internal energy at 298.15 K (Hartree): -385.850668
Enthalpy at 298.15 K (Hartree): -385.849724
Free energy at 298.15 K (Hartree): -385.89431
Heat capacity at 298.15 K (cal/mol K): 34.066
Atomization energy at 0 K (kcal/mol): -1894.051202785
Atomization energy at 298.15 K (kcal/mol): -1905.176937355
Atomization enthalpy at 298.15 K (kcal/mol): -1915.845845373
Atomization free energy at 298.15 K (kcal/mol): -1766.420264748