Molecule SMILES: CC#CC1(O)C(C)C1O
Rotational constants A, B, C (GHz): 2.10489, 1.10802, 0.99009
Dipole moment mu (Debye): 2.377
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1363.4529
Zero-point vibrational energy (Hartree): 0.154956
Internal energy at 0 K (Hartree): -422.982556
Internal energy at 298.15 K (Hartree): -422.971575
Enthalpy at 298.15 K (Hartree): -422.970631
Free energy at 298.15 K (Hartree): -423.019245
Heat capacity at 298.15 K (cal/mol K): 38.447
Atomization energy at 0 K (kcal/mol): -1834.3744693761
Atomization energy at 298.15 K (kcal/mol): -1844.370687746
Atomization enthalpy at 298.15 K (kcal/mol): -1855.0395957641
Atomization free energy at 298.15 K (kcal/mol): -1707.886225228