Molecule SMILES: CC(C1CC1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.08859, 1.38185, 0.93607
Dipole moment mu (Debye): 2.7901
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1289.1472
Zero-point vibrational energy (Hartree): 0.15635
Internal energy at 0 K (Hartree): -385.857977
Internal energy at 298.15 K (Hartree): -385.848111
Enthalpy at 298.15 K (Hartree): -385.847166
Free energy at 298.15 K (Hartree): -385.893607
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1892.8758784281
Atomization energy at 298.15 K (kcal/mol): -1903.5723968421
Atomization enthalpy at 298.15 K (kcal/mol): -1914.240677351
Atomization free energy at 298.15 K (kcal/mol): -1765.979125921