Molecule SMILES: CC#CC1OCC(C)O1
Rotational constants A, B, C (GHz): 2.75296, 1.00619, 0.88707
Dipole moment mu (Debye): 1.7571
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1423.9785
Zero-point vibrational energy (Hartree): 0.157729
Internal energy at 0 K (Hartree): -423.004016
Internal energy at 298.15 K (Hartree): -422.994285
Enthalpy at 298.15 K (Hartree): -422.993341
Free energy at 298.15 K (Hartree): -423.040798
Heat capacity at 298.15 K (cal/mol K): 33.899
Atomization energy at 0 K (kcal/mol): -1847.840812516
Atomization energy at 298.15 K (kcal/mol): -1858.621417136
Atomization enthalpy at 298.15 K (kcal/mol): -1869.290325154
Atomization free energy at 298.15 K (kcal/mol): -1721.410926705