Molecule SMILES: CC1CC(C#C)C(=O)C1
Rotational constants A, B, C (GHz): 2.7711, 1.18551, 0.88706
Dipole moment mu (Debye): 3.0942
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1325.0918
Zero-point vibrational energy (Hartree): 0.157653
Internal energy at 0 K (Hartree): -385.896317
Internal energy at 298.15 K (Hartree): -385.887222
Enthalpy at 298.15 K (Hartree): -385.886278
Free energy at 298.15 K (Hartree): -385.930376
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -1916.9345734881
Atomization energy at 298.15 K (kcal/mol): -1928.1149013411
Atomization enthalpy at 298.15 K (kcal/mol): -1938.783809359
Atomization free energy at 298.15 K (kcal/mol): -1789.0520043421