Molecule SMILES: CC(=O)C#CC1CCC1
Rotational constants A, B, C (GHz): 4.82874, 0.62768, 0.58885
Dipole moment mu (Debye): 3.6634
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1918.3346
Zero-point vibrational energy (Hartree): 0.157706
Internal energy at 0 K (Hartree): -385.874903
Internal energy at 298.15 K (Hartree): -385.865161
Enthalpy at 298.15 K (Hartree): -385.864217
Free energy at 298.15 K (Hartree): -385.912232
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -1903.4970957621
Atomization energy at 298.15 K (kcal/mol): -1914.271425292
Atomization enthalpy at 298.15 K (kcal/mol): -1924.94033331
Atomization free energy at 298.15 K (kcal/mol): -1777.666481046