Molecule SMILES: C#CCC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 4.3532, 0.88216, 0.80365
Dipole moment mu (Debye): 3.5924
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1408.8032
Zero-point vibrational energy (Hartree): 0.134908
Internal energy at 0 K (Hartree): -384.699448
Internal energy at 298.15 K (Hartree): -384.690781
Enthalpy at 298.15 K (Hartree): -384.689837
Free energy at 298.15 K (Hartree): -384.733707
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1793.7401240811
Atomization energy at 298.15 K (kcal/mol): -1803.411920298
Atomization enthalpy at 298.15 K (kcal/mol): -1812.894836306
Atomization free energy at 298.15 K (kcal/mol): -1679.3540185071