Molecule SMILES: COC(C)(C#C)C(C)C
Rotational constants A, B, C (GHz): 1.93706, 1.45174, 1.05601
Dipole moment mu (Debye): 0.8751
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1296.6404
Zero-point vibrational energy (Hartree): 0.20095
Internal energy at 0 K (Hartree): -388.253759
Internal energy at 298.15 K (Hartree): -388.242286
Enthalpy at 298.15 K (Hartree): -388.241342
Free energy at 298.15 K (Hartree): -388.289638
Heat capacity at 298.15 K (cal/mol K): 42.356
Atomization energy at 0 K (kcal/mol): -2140.5474056381
Atomization energy at 298.15 K (kcal/mol): -2153.789728065
Atomization enthalpy at 298.15 K (kcal/mol): -2166.830620103
Atomization free energy at 298.15 K (kcal/mol): -1987.064979328