Molecule SMILES: CC(O)C#CC1CCC1
Rotational constants A, B, C (GHz): 4.56677, 0.61575, 0.56623
Dipole moment mu (Debye): 1.8746
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 2005.146
Zero-point vibrational energy (Hartree): 0.181372
Internal energy at 0 K (Hartree): -387.053089
Internal energy at 298.15 K (Hartree): -387.042915
Enthalpy at 298.15 K (Hartree): -387.041971
Free energy at 298.15 K (Hartree): -387.090908
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -2014.9677945221
Atomization energy at 298.15 K (kcal/mol): -2027.248145652
Atomization enthalpy at 298.15 K (kcal/mol): -2039.10304568
Atomization free energy at 298.15 K (kcal/mol): -1876.073697444