Molecule SMILES: CC#CC1COC(C)O1
Rotational constants A, B, C (GHz): 4.34902, 0.77352, 0.70557
Dipole moment mu (Debye): 1.4528
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1658.602
Zero-point vibrational energy (Hartree): 0.157367
Internal energy at 0 K (Hartree): -423.007733
Internal energy at 298.15 K (Hartree): -422.997771
Enthalpy at 298.15 K (Hartree): -422.996827
Free energy at 298.15 K (Hartree): -423.045601
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1850.173263469
Atomization energy at 298.15 K (kcal/mol): -1860.8089135101
Atomization enthalpy at 298.15 K (kcal/mol): -1871.477821528
Atomization free energy at 298.15 K (kcal/mol): -1724.424852432