Molecule SMILES: C#CC1(CCC1=O)C#C
Rotational constants A, B, C (GHz): 1.83504, 1.65853, 1.29663
Dipole moment mu (Debye): 2.5799
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1074.4794
Zero-point vibrational energy (Hartree): 0.108703
Internal energy at 0 K (Hartree): -383.420288
Internal energy at 298.15 K (Hartree): -383.411271
Enthalpy at 298.15 K (Hartree): -383.410327
Free energy at 298.15 K (Hartree): -383.454294
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1618.9073315551
Atomization energy at 298.15 K (kcal/mol): -1626.5823941341
Atomization enthalpy at 298.15 K (kcal/mol): -1634.879318132
Atomization free energy at 298.15 K (kcal/mol): -1517.7334279761