Molecule SMILES: COC(CC1CO1)C#C
Rotational constants A, B, C (GHz): 2.7672, 0.94959, 0.77222
Dipole moment mu (Debye): 1.0029
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1499.9445
Zero-point vibrational energy (Hartree): 0.155931
Internal energy at 0 K (Hartree): -422.95275
Internal energy at 298.15 K (Hartree): -422.942738
Enthalpy at 298.15 K (Hartree): -422.941794
Free energy at 298.15 K (Hartree): -422.988588
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -1815.6709361221
Atomization energy at 298.15 K (kcal/mol): -1826.2752107131
Atomization enthalpy at 298.15 K (kcal/mol): -1836.944118731
Atomization free energy at 298.15 K (kcal/mol): -1688.648681815