Molecule SMILES: O=CC#CC1CCOC1
Rotational constants A, B, C (GHz): 5.03098, 0.65011, 0.62898
Dipole moment mu (Debye): 2.9816
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1744.5973
Zero-point vibrational energy (Hartree): 0.135821
Internal energy at 0 K (Hartree): -421.805967
Internal energy at 298.15 K (Hartree): -421.796912
Enthalpy at 298.15 K (Hartree): -421.795968
Free energy at 298.15 K (Hartree): -421.842789
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1723.9059024891
Atomization energy at 298.15 K (kcal/mol): -1733.3335977051
Atomization enthalpy at 298.15 K (kcal/mol): -1742.816513713
Atomization free energy at 298.15 K (kcal/mol): -1610.87207881