Molecule SMILES: CC(OCC1CC1)C#C
Rotational constants A, B, C (GHz): 3.5695, 0.74983, 0.64971
Dipole moment mu (Debye): 1.2271
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1759.3309
Zero-point vibrational energy (Hartree): 0.179411
Internal energy at 0 K (Hartree): -387.030239
Internal energy at 298.15 K (Hartree): -387.019896
Enthalpy at 298.15 K (Hartree): -387.018952
Free energy at 298.15 K (Hartree): -387.067165
Heat capacity at 298.15 K (cal/mol K): 37.34
Atomization energy at 0 K (kcal/mol): -2000.629213872
Atomization energy at 298.15 K (kcal/mol): -2012.803515981
Atomization enthalpy at 298.15 K (kcal/mol): -2024.658416009
Atomization free energy at 298.15 K (kcal/mol): -1861.174751257