Molecule SMILES: COC(C)(C#C)C#CC
Rotational constants A, B, C (GHz): 2.04178, 1.0599, 0.98399
Dipole moment mu (Debye): 1.5408
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1408.4949
Zero-point vibrational energy (Hartree): 0.153862
Internal energy at 0 K (Hartree): -385.818272
Internal energy at 298.15 K (Hartree): -385.806994
Enthalpy at 298.15 K (Hartree): -385.80605
Free energy at 298.15 K (Hartree): -385.855893
Heat capacity at 298.15 K (cal/mol K): 39.207
Atomization energy at 0 K (kcal/mol): -1867.960633583
Atomization energy at 298.15 K (kcal/mol): -1877.771109289
Atomization enthalpy at 298.15 K (kcal/mol): -1888.440017307
Atomization free energy at 298.15 K (kcal/mol): -1742.313251495