Molecule SMILES: CC#CC1COC(=O)C1
Rotational constants A, B, C (GHz): 5.3768, 0.73317, 0.67128
Dipole moment mu (Debye): 4.714
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1642.4076
Zero-point vibrational energy (Hartree): 0.135545
Internal energy at 0 K (Hartree): -421.852917
Internal energy at 298.15 K (Hartree): -421.843849
Enthalpy at 298.15 K (Hartree): -421.842905
Free energy at 298.15 K (Hartree): -421.889018
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1753.3674500391
Atomization energy at 298.15 K (kcal/mol): -1762.786987638
Atomization enthalpy at 298.15 K (kcal/mol): -1772.269903646
Atomization free energy at 298.15 K (kcal/mol): -1639.8811923711