Molecule SMILES: CC(=O)CC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.21824, 1.36822, 0.98649
Dipole moment mu (Debye): 2.1714
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1251.8976
Zero-point vibrational energy (Hartree): 0.155797
Internal energy at 0 K (Hartree): -385.866229
Internal energy at 298.15 K (Hartree): -385.856356
Enthalpy at 298.15 K (Hartree): -385.855412
Free energy at 298.15 K (Hartree): -385.901677
Heat capacity at 298.15 K (cal/mol K): 36.196
Atomization energy at 0 K (kcal/mol): -1898.054082696
Atomization energy at 298.15 K (kcal/mol): -1908.746208547
Atomization enthalpy at 298.15 K (kcal/mol): -1919.415116565
Atomization free energy at 298.15 K (kcal/mol): -1771.043123551