Molecule SMILES: CCC1COC1C#CC
Rotational constants A, B, C (GHz): 2.29744, 0.98224, 0.74453
Dipole moment mu (Debye): 1.975
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1609.5876
Zero-point vibrational energy (Hartree): 0.180442
Internal energy at 0 K (Hartree): -387.051118
Internal energy at 298.15 K (Hartree): -387.040552
Enthalpy at 298.15 K (Hartree): -387.039608
Free energy at 298.15 K (Hartree): -387.089216
Heat capacity at 298.15 K (cal/mol K): 36.288
Atomization energy at 0 K (kcal/mol): -2013.730974283
Atomization energy at 298.15 K (kcal/mol): -2025.765341885
Atomization enthalpy at 298.15 K (kcal/mol): -2037.620241913
Atomization free energy at 298.15 K (kcal/mol): -1875.0119522161