Molecule SMILES: CC(=O)C#CC1COC1
Rotational constants A, B, C (GHz): 4.81512, 0.63595, 0.58821
Dipole moment mu (Debye): 2.8377
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1848.0915
Zero-point vibrational energy (Hartree): 0.133757
Internal energy at 0 K (Hartree): -421.790409
Internal energy at 298.15 K (Hartree): -421.780824
Enthalpy at 298.15 K (Hartree): -421.77988
Free energy at 298.15 K (Hartree): -421.827571
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1714.1431174671
Atomization energy at 298.15 K (kcal/mol): -1723.2382329131
Atomization enthalpy at 298.15 K (kcal/mol): -1732.721148921
Atomization free energy at 298.15 K (kcal/mol): -1601.322646848