Molecule SMILES: COC1C(C)C1(C)C#C
Rotational constants A, B, C (GHz): 2.03297, 1.30693, 1.03865
Dipole moment mu (Debye): 0.7244
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1298.0643
Zero-point vibrational energy (Hartree): 0.178667
Internal energy at 0 K (Hartree): -387.03778
Internal energy at 298.15 K (Hartree): -387.027015
Enthalpy at 298.15 K (Hartree): -387.026071
Free energy at 298.15 K (Hartree): -387.073123
Heat capacity at 298.15 K (cal/mol K): 39.122
Atomization energy at 0 K (kcal/mol): -2005.361259241
Atomization energy at 298.15 K (kcal/mol): -2017.2707525521
Atomization enthalpy at 298.15 K (kcal/mol): -2029.12565258
Atomization free energy at 298.15 K (kcal/mol): -1864.9134498791