Molecule SMILES: CC1C2CC(=O)C12C#C
Rotational constants A, B, C (GHz): 2.15066, 1.5775, 1.19862
Dipole moment mu (Debye): 3.3639
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1107.5374
Zero-point vibrational energy (Hartree): 0.133705
Internal energy at 0 K (Hartree): -384.652551
Internal energy at 298.15 K (Hartree): -384.643845
Enthalpy at 298.15 K (Hartree): -384.642901
Free energy at 298.15 K (Hartree): -384.685767
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1764.3118345081
Atomization energy at 298.15 K (kcal/mol): -1773.9591578741
Atomization enthalpy at 298.15 K (kcal/mol): -1783.442073882
Atomization free energy at 298.15 K (kcal/mol): -1649.2712370471