Molecule SMILES: CC(=O)C1CCC1C#C
Rotational constants A, B, C (GHz): 1.87626, 1.73521, 1.11483
Dipole moment mu (Debye): 2.4393
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1162.3869
Zero-point vibrational energy (Hartree): 0.156866
Internal energy at 0 K (Hartree): -385.868724
Internal energy at 298.15 K (Hartree): -385.859207
Enthalpy at 298.15 K (Hartree): -385.858263
Free energy at 298.15 K (Hartree): -385.903484
Heat capacity at 298.15 K (cal/mol K): 34.834
Atomization energy at 0 K (kcal/mol): -1899.619717651
Atomization energy at 298.15 K (kcal/mol): -1910.5352367061
Atomization enthalpy at 298.15 K (kcal/mol): -1921.204144724
Atomization free energy at 298.15 K (kcal/mol): -1772.177032314