Molecule SMILES: COC(C)C1CC1C#C
Rotational constants A, B, C (GHz): 2.1383, 1.41866, 0.99148
Dipole moment mu (Debye): 1.2497
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1278.8421
Zero-point vibrational energy (Hartree): 0.179458
Internal energy at 0 K (Hartree): -387.034975
Internal energy at 298.15 K (Hartree): -387.024643
Enthalpy at 298.15 K (Hartree): -387.023699
Free energy at 298.15 K (Hartree): -387.070512
Heat capacity at 298.15 K (cal/mol K): 37.865
Atomization energy at 0 K (kcal/mol): -2003.601096496
Atomization energy at 298.15 K (kcal/mol): -2015.7823012041
Atomization enthalpy at 298.15 K (kcal/mol): -2027.637201232
Atomization free energy at 298.15 K (kcal/mol): -1863.2750238801