Molecule SMILES: CC1=CC(C#C)C(=O)C1
Rotational constants A, B, C (GHz): 2.61355, 1.29061, 0.94207
Dipole moment mu (Debye): 3.0291
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1253.2621
Zero-point vibrational energy (Hartree): 0.133589
Internal energy at 0 K (Hartree): -384.691669
Internal energy at 298.15 K (Hartree): -384.682749
Enthalpy at 298.15 K (Hartree): -384.681805
Free energy at 298.15 K (Hartree): -384.725933
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1788.8587315701
Atomization energy at 298.15 K (kcal/mol): -1798.3717680101
Atomization enthalpy at 298.15 K (kcal/mol): -1807.854684018
Atomization free energy at 298.15 K (kcal/mol): -1674.4757635411