Molecule SMILES: CCC1=CC(OC1)C#C
Rotational constants A, B, C (GHz): 3.23425, 0.96198, 0.88094
Dipole moment mu (Debye): 2.1408
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1410.2985
Zero-point vibrational energy (Hartree): 0.157626
Internal energy at 0 K (Hartree): -385.859751
Internal energy at 298.15 K (Hartree): -385.850391
Enthalpy at 298.15 K (Hartree): -385.849447
Free energy at 298.15 K (Hartree): -385.894608
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1893.9890793941
Atomization energy at 298.15 K (kcal/mol): -1905.0031173621
Atomization enthalpy at 298.15 K (kcal/mol): -1915.67202538
Atomization free energy at 298.15 K (kcal/mol): -1766.6072624301