Molecule SMILES: CCC1(CCOC1)C#C
Rotational constants A, B, C (GHz): 2.24254, 1.38677, 1.09987
Dipole moment mu (Debye): 1.0071
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1220.6583
Zero-point vibrational energy (Hartree): 0.181948
Internal energy at 0 K (Hartree): -387.064883
Internal energy at 298.15 K (Hartree): -387.055367
Enthalpy at 298.15 K (Hartree): -387.054423
Free energy at 298.15 K (Hartree): -387.099461
Heat capacity at 298.15 K (cal/mol K): 35.702
Atomization energy at 0 K (kcal/mol): -2022.3686356681
Atomization energy at 298.15 K (kcal/mol): -2035.0618877201
Atomization enthalpy at 298.15 K (kcal/mol): -2046.916787748
Atomization free energy at 298.15 K (kcal/mol): -1881.4407819211